methyl 2,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate

C16H12Cl2O2S2 — CID 134695129

IUPACmethyl 2,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
SMILESCOC(=O)C(=CSc1ccc(Cl)cc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2O2S2/c1-20-16(19)15(22-14-8-4-12(18)5-9-14)10-21-13-6-2-11(17)3-7-13/h2-10H,1H3
InChIKeyAOWYRGZKSBSYTE-UHFFFAOYSA-N
MW371.31 g/mol
LogP5.89
Rot. Bonds5

About methyl 2,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate

methyl 2,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate (PubChem CID 134695129) has the molecular formula C16H12Cl2O2S2 and a molecular weight of 371.31 g/mol. Its IUPAC name is methyl 2,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
PubChem CID134695129
Molecular FormulaC16H12Cl2O2S2
Molecular Weight371.31 g/mol
Exact Mass369.97
IUPAC Namemethyl 2,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
SMILESCOC(=O)C(=CSc1ccc(Cl)cc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2O2S2/c1-20-16(19)15(22-14-8-4-12(18)5-9-14)10-21-13-6-2-11(17)3-7-13/h2-10H,1H3
InChIKeyAOWYRGZKSBSYTE-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.31
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate?
The IUPAC name of methyl 2,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate (CID 134695129) is methyl 2,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate.
What is the SMILES notation for methyl 2,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate?
The canonical SMILES for methyl 2,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate is COC(=O)C(=CSc1ccc(Cl)cc1)Sc1ccc(Cl)cc1.
What is the InChIKey of methyl 2,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate?
The InChIKey is AOWYRGZKSBSYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O2S2/c1-20-16(19)15(22-14-8-4-12(18)5-9-14)10-21-13-6-2-11(17)3-7-13/h2-10H,1H3.
What are the key properties of methyl 2,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate?
methyl 2,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate has a molecular weight of 371.31 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate is sourced from PubChem (CID 134695129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).