(Z)-4-[(4-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoic acid

C12H13ClO2S — CID 114790014

IUPAC(Z)-4-[(4-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoic acid
SMILESC/C(=C/CSCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H13ClO2S/c1-9(12(14)15)6-7-16-8-10-2-4-11(13)5-3-10/h2-6H,7-8H2,1H3,(H,14,15)/b9-6-
InChIKeyVYGUZZMFSSFEQF-TWGQIWQCSA-N
MW256.75 g/mol
LogP3.60
Rot. Bonds5

About (Z)-4-[(4-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoic acid

(Z)-4-[(4-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoic acid (PubChem CID 114790014) has the molecular formula C12H13ClO2S and a molecular weight of 256.75 g/mol. Its IUPAC name is (Z)-4-[(4-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(4-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoic acid
PubChem CID114790014
Molecular FormulaC12H13ClO2S
Molecular Weight256.75 g/mol
Exact Mass256.03
IUPAC Name(Z)-4-[(4-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoic acid
SMILESC/C(=C/CSCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H13ClO2S/c1-9(12(14)15)6-7-16-8-10-2-4-11(13)5-3-10/h2-6H,7-8H2,1H3,(H,14,15)/b9-6-
InChIKeyVYGUZZMFSSFEQF-TWGQIWQCSA-N
XLogP3.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(4-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[(4-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoic acid (CID 114790014) is (Z)-4-[(4-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(4-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[(4-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoic acid is C/C(=C/CSCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (Z)-4-[(4-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoic acid?
The InChIKey is VYGUZZMFSSFEQF-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H13ClO2S/c1-9(12(14)15)6-7-16-8-10-2-4-11(13)5-3-10/h2-6H,7-8H2,1H3,(H,14,15)/b9-6-.
What are the key properties of (Z)-4-[(4-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoic acid?
(Z)-4-[(4-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoic acid has a molecular weight of 256.75 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(4-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 114790014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).