(Z)-3-benzylsulfanylprop-2-enoic acid

C10H10O2S — CID 11769393

IUPAC(Z)-3-benzylsulfanylprop-2-enoic acid
SMILESO=C(O)/C=C\SCc1ccccc1
InChIInChI=1S/C10H10O2S/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,12)/b7-6-
InChIKeyPILARZPCBNUNMH-SREVYHEPSA-N
MW194.26 g/mol
LogP2.52
Rot. Bonds4

About (Z)-3-benzylsulfanylprop-2-enoic acid

(Z)-3-benzylsulfanylprop-2-enoic acid (PubChem CID 11769393) has the molecular formula C10H10O2S and a molecular weight of 194.26 g/mol. Its IUPAC name is (Z)-3-benzylsulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-benzylsulfanylprop-2-enoic acid
PubChem CID11769393
Molecular FormulaC10H10O2S
Molecular Weight194.26 g/mol
Exact Mass194.04
IUPAC Name(Z)-3-benzylsulfanylprop-2-enoic acid
SMILESO=C(O)/C=C\SCc1ccccc1
InChIInChI=1S/C10H10O2S/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,12)/b7-6-
InChIKeyPILARZPCBNUNMH-SREVYHEPSA-N
XLogP2.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-benzylsulfanylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-benzylsulfanylprop-2-enoic acid?
The IUPAC name of (Z)-3-benzylsulfanylprop-2-enoic acid (CID 11769393) is (Z)-3-benzylsulfanylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-benzylsulfanylprop-2-enoic acid?
The canonical SMILES for (Z)-3-benzylsulfanylprop-2-enoic acid is O=C(O)/C=C\SCc1ccccc1.
What is the InChIKey of (Z)-3-benzylsulfanylprop-2-enoic acid?
The InChIKey is PILARZPCBNUNMH-SREVYHEPSA-N. The full InChI is InChI=1S/C10H10O2S/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,12)/b7-6-.
What are the key properties of (Z)-3-benzylsulfanylprop-2-enoic acid?
(Z)-3-benzylsulfanylprop-2-enoic acid has a molecular weight of 194.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-benzylsulfanylprop-2-enoic acid is sourced from PubChem (CID 11769393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).