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

C18H17ClO2S — CID 135006315

IUPACmethyl 2-(4-chlorophenyl)-2-phenylsulfanylpent-4-enoate
SMILESC=CCC(Sc1ccccc1)(C(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClO2S/c1-3-13-18(17(20)21-2,14-9-11-15(19)12-10-14)22-16-7-5-4-6-8-16/h3-12H,1,13H2,2H3
InChIKeyBSODOVVWMIGHML-UHFFFAOYSA-N
MW332.85 g/mol
LogP5.08
Rot. Bonds6

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

methyl 2-(4-chlorophenyl)-2-phenylsulfanylpent-4-enoate (PubChem CID 135006315) has the molecular formula C18H17ClO2S and a molecular weight of 332.85 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-phenylsulfanylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-phenylsulfanylpent-4-enoate
PubChem CID135006315
Molecular FormulaC18H17ClO2S
Molecular Weight332.85 g/mol
Exact Mass332.06
IUPAC Namemethyl 2-(4-chlorophenyl)-2-phenylsulfanylpent-4-enoate
SMILESC=CCC(Sc1ccccc1)(C(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClO2S/c1-3-13-18(17(20)21-2,14-9-11-15(19)12-10-14)22-16-7-5-4-6-8-16/h3-12H,1,13H2,2H3
InChIKeyBSODOVVWMIGHML-UHFFFAOYSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.85
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl bis(p-chlorophenyl)acetate
CID 346996
Ethyl alpha-butyl-alpha-(4-chlorophenyl)benzenepropanoate
CID 17938
3-(4-Chlorophenyl)-2-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 10520758
Sodium 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenyl)sulfanylpropanoate
CID 44362960
Methyl 1-(4-chlorophenyl)cyclohexanecarboxylate
CID 22722153
Methyl 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetate
CID 15612084
Methyl 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetate
CID 15612088
2-[4-[3-(4-Chlorophenyl)sulfanylpropyl]phenyl]acetic acid
CID 15612089
Methyl 2-[4-[3-[(4-chlorophenyl)methylsulfanyl]propyl]phenyl]acetate
CID 20134771
Methyl 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]acetate
CID 20134777
tert-Butyl 2-(4-chlorophenyl)-2-((trifluoromethyl)thio)pent-4-enoate
CID 126961892
Methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate
CID 146167283

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-phenylsulfanylpent-4-enoate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-phenylsulfanylpent-4-enoate (CID 135006315) is methyl 2-(4-chlorophenyl)-2-phenylsulfanylpent-4-enoate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-phenylsulfanylpent-4-enoate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-phenylsulfanylpent-4-enoate is C=CCC(Sc1ccccc1)(C(=O)OC)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-phenylsulfanylpent-4-enoate?
The InChIKey is BSODOVVWMIGHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO2S/c1-3-13-18(17(20)21-2,14-9-11-15(19)12-10-14)22-16-7-5-4-6-8-16/h3-12H,1,13H2,2H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2-phenylsulfanylpent-4-enoate?
methyl 2-(4-chlorophenyl)-2-phenylsulfanylpent-4-enoate has a molecular weight of 332.85 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-phenylsulfanylpent-4-enoate is sourced from PubChem (CID 135006315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).