3-phenyl-2-sulfanylpropanethioic S-acid

C9H10OS2 — CID 87523491

IUPAC3-phenyl-2-sulfanylpropanethioic S-acid
SMILESO=C(S)C(S)Cc1ccccc1
InChIInChI=1S/C9H10OS2/c10-9(12)8(11)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,10,12)
InChIKeyVLOCNKSGVCWKAK-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.98
Rot. Bonds3

About 3-phenyl-2-sulfanylpropanethioic S-acid

3-phenyl-2-sulfanylpropanethioic S-acid (PubChem CID 87523491) has the molecular formula C9H10OS2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-phenyl-2-sulfanylpropanethioic S-acid.

Molecular Properties

Compound Name3-phenyl-2-sulfanylpropanethioic S-acid
PubChem CID87523491
Molecular FormulaC9H10OS2
Molecular Weight198.31 g/mol
Exact Mass198.02
IUPAC Name3-phenyl-2-sulfanylpropanethioic S-acid
SMILESO=C(S)C(S)Cc1ccccc1
InChIInChI=1S/C9H10OS2/c10-9(12)8(11)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,10,12)
InChIKeyVLOCNKSGVCWKAK-UHFFFAOYSA-N
XLogP1.98
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332
(2S)-2-hydroxy-3-phenylpropanethioic S-acid
CID 21114760
(2S)-2-iodo-3-phenylpropanethioic S-acid
CID 97303799
N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide
CID 107031176
N-(3-hydroxybutyl)-3-phenyl-2-sulfanylpropanamide
CID 107031052
1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107019625
2-methoxy-3-phenylpropanethioic S-acid
CID 154225885
3-phenyl-N,N-dipropyl-2-sulfanylpropanamide
CID 107019704
butyl 3-phenyl-2-sulfanylpropanoate
CID 107018160
3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one
CID 82511771
N-(3-hydroxypropyl)-3-phenyl-2-sulfanylpropanamide
CID 107028408
1-phenylethyl 3-phenyl-2-sulfanylpropanoate
CID 107018416

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-sulfanylpropanethioic S-acid?
The IUPAC name of 3-phenyl-2-sulfanylpropanethioic S-acid (CID 87523491) is 3-phenyl-2-sulfanylpropanethioic S-acid.
What is the SMILES notation for 3-phenyl-2-sulfanylpropanethioic S-acid?
The canonical SMILES for 3-phenyl-2-sulfanylpropanethioic S-acid is O=C(S)C(S)Cc1ccccc1.
What is the InChIKey of 3-phenyl-2-sulfanylpropanethioic S-acid?
The InChIKey is VLOCNKSGVCWKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS2/c10-9(12)8(11)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,10,12).
What are the key properties of 3-phenyl-2-sulfanylpropanethioic S-acid?
3-phenyl-2-sulfanylpropanethioic S-acid has a molecular weight of 198.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-sulfanylpropanethioic S-acid is sourced from PubChem (CID 87523491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).