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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Related Compounds

methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate
CID 67544521
methyl 2-(4-chlorophenyl)sulfanylprop-2-enoate
CID 142240812
3-(4-chlorophenyl)sulfanyl-2-methylprop-2-enoic acid
CID 67544377
methyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate
CID 135016618
dimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate
CID 134340625
methyl 3-bromo-2-(4-chlorophenyl)sulfanyl-3-nitroprop-2-enoate
CID 154926212
dimethyl 2-phenylsulfanylbut-2-enedioate
CID 15490675
methyl 2-(4-methylphenyl)sulfanyl-3-nitroprop-2-enoate
CID 134695051
methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
CID 15562206
1-chloro-4-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanylbenzene
CID 10705249
methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]but-2-enoate
CID 57003306
methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 15445673

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).