methyl 4-(4-chlorophenyl)sulfanyl-2,5-dihydrothiophene-3-carboxylate

C12H11ClO2S2 — CID 2820777

IUPACmethyl 4-(4-chlorophenyl)sulfanyl-2,5-dihydrothiophene-3-carboxylate
SMILESCOC(=O)C1=C(Sc2ccc(Cl)cc2)CSC1
InChIInChI=1S/C12H11ClO2S2/c1-15-12(14)10-6-16-7-11(10)17-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3
InChIKeyHDILBXCUHKICAD-UHFFFAOYSA-N
MW286.81 g/mol
LogP3.61
Rot. Bonds3

About methyl 4-(4-chlorophenyl)sulfanyl-2,5-dihydrothiophene-3-carboxylate

methyl 4-(4-chlorophenyl)sulfanyl-2,5-dihydrothiophene-3-carboxylate (PubChem CID 2820777) has the molecular formula C12H11ClO2S2 and a molecular weight of 286.81 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)sulfanyl-2,5-dihydrothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)sulfanyl-2,5-dihydrothiophene-3-carboxylate
PubChem CID2820777
Molecular FormulaC12H11ClO2S2
Molecular Weight286.81 g/mol
Exact Mass285.99
IUPAC Namemethyl 4-(4-chlorophenyl)sulfanyl-2,5-dihydrothiophene-3-carboxylate
SMILESCOC(=O)C1=C(Sc2ccc(Cl)cc2)CSC1
InChIInChI=1S/C12H11ClO2S2/c1-15-12(14)10-6-16-7-11(10)17-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3
InChIKeyHDILBXCUHKICAD-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)sulfanyl-2,5-dihydrothiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)sulfanyl-2,5-dihydrothiophene-3-carboxylate (CID 2820777) is methyl 4-(4-chlorophenyl)sulfanyl-2,5-dihydrothiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)sulfanyl-2,5-dihydrothiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)sulfanyl-2,5-dihydrothiophene-3-carboxylate is COC(=O)C1=C(Sc2ccc(Cl)cc2)CSC1.
What is the InChIKey of methyl 4-(4-chlorophenyl)sulfanyl-2,5-dihydrothiophene-3-carboxylate?
The InChIKey is HDILBXCUHKICAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO2S2/c1-15-12(14)10-6-16-7-11(10)17-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of methyl 4-(4-chlorophenyl)sulfanyl-2,5-dihydrothiophene-3-carboxylate?
methyl 4-(4-chlorophenyl)sulfanyl-2,5-dihydrothiophene-3-carboxylate has a molecular weight of 286.81 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)sulfanyl-2,5-dihydrothiophene-3-carboxylate is sourced from PubChem (CID 2820777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).