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
- 35470
- Core Entity Id
- 42615
- Source Entity Count
- 1
- Preferred Name
- Trans-3-methylsulfonyl-2-propenol
- Name En
- Pubchem Id
- 11400800
- Smiles Canonical
- CS(=O)(=O)C=CCO
- Molecular Formula
- C4H8O3S
- Molecular Weight
- 136.1720
- Inchikey
- QVJRMEOIOMVCKY-DUXPYHPUSA-N
- Inchi
- InChI=1S/C4H8O3S/c1-8(6,7)4-2-3-5/h2,4-5H,3H2,1H3/b4-2+
- Isomeric Smiles
- CS(=O)(=O)/C=C/CO
- Cas Id
- Ob Score
- Mol Logp
- -0.4630
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trans-3-methylsulfonyl-2-propenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trans-3-methylsulfonyl-2-propenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
trans-3-methylsulfonyl-2-propenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
SCHEMBL12004087
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12004087
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL12004087
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046680
Tcmid
14723
Pub Chem
11400800
Tcmbank
TCMBANKIN010173
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C4H8O3S/c1-8(6,7)4-2-3-5/h2,4-5H,3H2,1H3/b4-2+
Mol Wt
136.172
Smiles
CS(=O)(=O)C=CCO
Mol Log P
-0.4629999999999998
In Ch Ikey
QVJRMEOIOMVCKY-DUXPYHPUSA-N
Num Hdonors
1
Drug Likeness
0.558
Num Hacceptors
3
Isomeric Smiles
CS(=O)(=O)/C=C/CO
Canonical Smiles
CS(=O)(=O)C=CCO
Herb Alias Names
SCHEMBL12004087
Molecular Formula
C4H8O3S
Molecular Formula
C4H8O3S
Num Rotatable Bonds
2