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

C9H8O2S — CID 11159663

IUPAC(Z)-3-phenylsulfanylprop-2-enoic acid
SMILESO=C(O)/C=C\Sc1ccccc1
InChIInChI=1S/C9H8O2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6-
InChIKeyQCLSYKCZWZYPIX-SREVYHEPSA-N
MW180.23 g/mol
LogP2.38
Rot. Bonds3

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

(Z)-3-phenylsulfanylprop-2-enoic acid (PubChem CID 11159663) has the molecular formula C9H8O2S and a molecular weight of 180.23 g/mol. Its IUPAC name is (Z)-3-phenylsulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-phenylsulfanylprop-2-enoic acid
PubChem CID11159663
Molecular FormulaC9H8O2S
Molecular Weight180.23 g/mol
Exact Mass180.02
IUPAC Name(Z)-3-phenylsulfanylprop-2-enoic acid
SMILESO=C(O)/C=C\Sc1ccccc1
InChIInChI=1S/C9H8O2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6-
InChIKeyQCLSYKCZWZYPIX-SREVYHEPSA-N
XLogP2.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-phenylsulfanylprop-2-enoic acid?
The IUPAC name of (Z)-3-phenylsulfanylprop-2-enoic acid (CID 11159663) is (Z)-3-phenylsulfanylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-phenylsulfanylprop-2-enoic acid?
The canonical SMILES for (Z)-3-phenylsulfanylprop-2-enoic acid is O=C(O)/C=C\Sc1ccccc1.
What is the InChIKey of (Z)-3-phenylsulfanylprop-2-enoic acid?
The InChIKey is QCLSYKCZWZYPIX-SREVYHEPSA-N. The full InChI is InChI=1S/C9H8O2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6-.
What are the key properties of (Z)-3-phenylsulfanylprop-2-enoic acid?
(Z)-3-phenylsulfanylprop-2-enoic acid has a molecular weight of 180.23 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-phenylsulfanylprop-2-enoic acid is sourced from PubChem (CID 11159663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).