Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35469
- Core Entity Id
- 42614
- Source Entity Count
- 1
- Preferred Name
- Trans-3-methylsulfinyl-2-propenol
- Name En
- Pubchem Id
- 11344011
- Smiles Canonical
- CS(=O)C=CCO
- Molecular Formula
- C4H8O2S
- Molecular Weight
- 120.1730
- Inchikey
- IGAOAQJXSUUNIL-DUXPYHPUSA-N
- Inchi
- InChI=1S/C4H8O2S/c1-7(6)4-2-3-5/h2,4-5H,3H2,1H3/b4-2+
- Isomeric Smiles
- CS(=O)/C=C/CO
- Cas Id
- Ob Score
- Mol Logp
- -0.1291
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trans-3-methylsulfinyl-2-propenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trans-3-methylsulfinyl-2-propenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trans-3-methylsulfinyl-2-propenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E)-(+)-3-(Methylsulfinyl)-2-propen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-(+)-3-(Methylsulfinyl)-2-propen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
654670-99-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
654670-99-2
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201272804
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201272804
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E)-(+)-3-(Methylsulfinyl)-2-propen-1-ol654670-99-2DTXSID201272804
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046679
Tcmid
14721
Pub Chem
11344011
Tcmbank
TCMBANKIN010650
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C4H8O2S/c1-7(6)4-2-3-5/h2,4-5H,3H2,1H3/b4-2+
Mol Wt
120.173
Smiles
CS(=O)C=CCO
Mol Log P
-0.1290999999999999
In Ch Ikey
IGAOAQJXSUUNIL-DUXPYHPUSA-N
Num Hdonors
1
Drug Likeness
0.551
Num Hacceptors
2
Isomeric Smiles
CS(=O)/C=C/CO
Canonical Smiles
CS(=O)C=CCO
Herb Alias Names
DTXSID201272804654670-99-2(2E)-(+)-3-(Methylsulfinyl)-2-propen-1-ol
Molecular Weight
120.17 g/mol
Molecular Formula
C4H8O2S
Molecular Formula
C4H8O2S
Num Rotatable Bonds
2