methyl 2-(4-chlorophenyl)sulfanylprop-2-enoate

C10H9ClO2S — CID 142240812

IUPACmethyl 2-(4-chlorophenyl)sulfanylprop-2-enoate
SMILESC=C(Sc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C10H9ClO2S/c1-7(10(12)13-2)14-9-5-3-8(11)4-6-9/h3-6H,1H2,2H3
InChIKeyPWQKOMDMULNILC-UHFFFAOYSA-N
MW228.70 g/mol
LogP3.12
Rot. Bonds3

About methyl 2-(4-chlorophenyl)sulfanylprop-2-enoate

methyl 2-(4-chlorophenyl)sulfanylprop-2-enoate (PubChem CID 142240812) has the molecular formula C10H9ClO2S and a molecular weight of 228.70 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)sulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)sulfanylprop-2-enoate
PubChem CID142240812
Molecular FormulaC10H9ClO2S
Molecular Weight228.70 g/mol
Exact Mass228.00
IUPAC Namemethyl 2-(4-chlorophenyl)sulfanylprop-2-enoate
SMILESC=C(Sc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C10H9ClO2S/c1-7(10(12)13-2)14-9-5-3-8(11)4-6-9/h3-6H,1H2,2H3
InChIKeyPWQKOMDMULNILC-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(4-chlorophenyl)sulfanylprop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-phenylsulfanylprop-2-enoate
CID 15570459
methyl 2,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
CID 134695129
methyl 3-bromo-2-(4-chlorophenyl)sulfanyl-3-nitroprop-2-enoate
CID 154926212
methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
CID 15562206
ethyl 2-(4-methylphenyl)sulfanylprop-2-enoate
CID 91875319
methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate
CID 12886210
ethyl 2-(4-bromophenyl)sulfanylprop-2-enoate
CID 91875312
1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one
CID 18981011
methyl 3-(4-chlorophenyl)-2-oxopropanoate
CID 8008517
methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]but-2-enoate
CID 57003306
methyl 5-(4-chlorophenyl)sulfanyl-2-hydroxybenzoate
CID 91877024
methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate
CID 102356900

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)sulfanylprop-2-enoate?
The IUPAC name of methyl 2-(4-chlorophenyl)sulfanylprop-2-enoate (CID 142240812) is methyl 2-(4-chlorophenyl)sulfanylprop-2-enoate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)sulfanylprop-2-enoate?
The canonical SMILES for methyl 2-(4-chlorophenyl)sulfanylprop-2-enoate is C=C(Sc1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of methyl 2-(4-chlorophenyl)sulfanylprop-2-enoate?
The InChIKey is PWQKOMDMULNILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2S/c1-7(10(12)13-2)14-9-5-3-8(11)4-6-9/h3-6H,1H2,2H3.
What are the key properties of methyl 2-(4-chlorophenyl)sulfanylprop-2-enoate?
methyl 2-(4-chlorophenyl)sulfanylprop-2-enoate has a molecular weight of 228.70 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)sulfanylprop-2-enoate is sourced from PubChem (CID 142240812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).