methyl 2-[(4-chlorophenyl)sulfanylmethyl]prop-2-enoate

C11H11ClO2S — CID 13314764

IUPACmethyl 2-[(4-chlorophenyl)sulfanylmethyl]prop-2-enoate
SMILESC=C(CSc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C11H11ClO2S/c1-8(11(13)14-2)7-15-10-5-3-9(12)4-6-10/h3-6H,1,7H2,2H3
InChIKeyADBXALRJSCCVAH-UHFFFAOYSA-N
MW242.73 g/mol
LogP3.16
Rot. Bonds4

About methyl 2-[(4-chlorophenyl)sulfanylmethyl]prop-2-enoate

methyl 2-[(4-chlorophenyl)sulfanylmethyl]prop-2-enoate (PubChem CID 13314764) has the molecular formula C11H11ClO2S and a molecular weight of 242.73 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)sulfanylmethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)sulfanylmethyl]prop-2-enoate
PubChem CID13314764
Molecular FormulaC11H11ClO2S
Molecular Weight242.73 g/mol
Exact Mass242.02
IUPAC Namemethyl 2-[(4-chlorophenyl)sulfanylmethyl]prop-2-enoate
SMILESC=C(CSc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C11H11ClO2S/c1-8(11(13)14-2)7-15-10-5-3-9(12)4-6-10/h3-6H,1,7H2,2H3
InChIKeyADBXALRJSCCVAH-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.73
LogP ≤ 53.16
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 2-[(4-chlorophenyl)sulfanylmethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(4-chlorophenyl)sulfanylmethyl]prop-2-enoate (CID 13314764) is methyl 2-[(4-chlorophenyl)sulfanylmethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)sulfanylmethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)sulfanylmethyl]prop-2-enoate is C=C(CSc1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-chlorophenyl)sulfanylmethyl]prop-2-enoate?
The InChIKey is ADBXALRJSCCVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2S/c1-8(11(13)14-2)7-15-10-5-3-9(12)4-6-10/h3-6H,1,7H2,2H3.
What are the key properties of methyl 2-[(4-chlorophenyl)sulfanylmethyl]prop-2-enoate?
methyl 2-[(4-chlorophenyl)sulfanylmethyl]prop-2-enoate has a molecular weight of 242.73 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)sulfanylmethyl]prop-2-enoate is sourced from PubChem (CID 13314764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).