methyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate

C18H17ClO2S — CID 135058412

IUPACmethyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Cl)ccc1CSc1ccc(C)cc1
InChIInChI=1S/C18H17ClO2S/c1-13-3-8-17(9-4-13)22-12-15-5-7-16(19)11-14(15)6-10-18(20)21-2/h3-11H,12H2,1-2H3/b10-6+
InChIKeyHEWYDLHDSPWRSQ-UXBLZVDNSA-N
MW332.85 g/mol
LogP5.13
Rot. Bonds5

About methyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate

methyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate (PubChem CID 135058412) has the molecular formula C18H17ClO2S and a molecular weight of 332.85 g/mol. Its IUPAC name is methyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate
PubChem CID135058412
Molecular FormulaC18H17ClO2S
Molecular Weight332.85 g/mol
Exact Mass332.06
IUPAC Namemethyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Cl)ccc1CSc1ccc(C)cc1
InChIInChI=1S/C18H17ClO2S/c1-13-3-8-17(9-4-13)22-12-15-5-7-16(19)11-14(15)6-10-18(20)21-2/h3-11H,12H2,1-2H3/b10-6+
InChIKeyHEWYDLHDSPWRSQ-UXBLZVDNSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.85
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate (CID 135058412) is methyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1cc(Cl)ccc1CSc1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate?
The InChIKey is HEWYDLHDSPWRSQ-UXBLZVDNSA-N. The full InChI is InChI=1S/C18H17ClO2S/c1-13-3-8-17(9-4-13)22-12-15-5-7-16(19)11-14(15)6-10-18(20)21-2/h3-11H,12H2,1-2H3/b10-6+.
What are the key properties of methyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate?
methyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate has a molecular weight of 332.85 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 135058412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).