methyl 4-(4-chlorophenyl)sulfanylthiophene-3-carboxylate

C12H9ClO2S2 — CID 2778937

IUPACmethyl 4-(4-chlorophenyl)sulfanylthiophene-3-carboxylate
SMILESCOC(=O)c1cscc1Sc1ccc(Cl)cc1
InChIInChI=1S/C12H9ClO2S2/c1-15-12(14)10-6-16-7-11(10)17-9-4-2-8(13)3-5-9/h2-7H,1H3
InChIKeyNJFQCQSYIJGCNG-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.34
Rot. Bonds3

About methyl 4-(4-chlorophenyl)sulfanylthiophene-3-carboxylate

methyl 4-(4-chlorophenyl)sulfanylthiophene-3-carboxylate (PubChem CID 2778937) has the molecular formula C12H9ClO2S2 and a molecular weight of 284.79 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)sulfanylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)sulfanylthiophene-3-carboxylate
PubChem CID2778937
Molecular FormulaC12H9ClO2S2
Molecular Weight284.79 g/mol
Exact Mass283.97
IUPAC Namemethyl 4-(4-chlorophenyl)sulfanylthiophene-3-carboxylate
SMILESCOC(=O)c1cscc1Sc1ccc(Cl)cc1
InChIInChI=1S/C12H9ClO2S2/c1-15-12(14)10-6-16-7-11(10)17-9-4-2-8(13)3-5-9/h2-7H,1H3
InChIKeyNJFQCQSYIJGCNG-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylthiophene-3-carboxamide
CID 2820818
methyl 4-(4-chlorophenyl)sulfanylnaphthalene-1-carboxylate
CID 175280034
methyl 5-(4-chlorophenyl)sulfanyl-2-hydroxybenzoate
CID 91877024
dimethyl thiophene-3,4-dicarboxylate
CID 58401193
methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate
CID 2765521
methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate
CID 112579969
methyl 6-(4-chlorophenyl)sulfanylpyrazine-2-carboxylate
CID 66452135
methyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate
CID 91876694
dimethyl 5-[[4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 20788402
methyl 4,5-dimethoxy-2-(4-methoxyphenyl)sulfanylbenzoate
CID 146311234
ethane;methyl 4-aminothiophene-3-carboxylate
CID 143551713
methyl (2R,3R)-2-amino-3-(4-chlorophenyl)sulfanylbutanoate
CID 99737731

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)sulfanylthiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)sulfanylthiophene-3-carboxylate (CID 2778937) is methyl 4-(4-chlorophenyl)sulfanylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)sulfanylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)sulfanylthiophene-3-carboxylate is COC(=O)c1cscc1Sc1ccc(Cl)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)sulfanylthiophene-3-carboxylate?
The InChIKey is NJFQCQSYIJGCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO2S2/c1-15-12(14)10-6-16-7-11(10)17-9-4-2-8(13)3-5-9/h2-7H,1H3.
What are the key properties of methyl 4-(4-chlorophenyl)sulfanylthiophene-3-carboxylate?
methyl 4-(4-chlorophenyl)sulfanylthiophene-3-carboxylate has a molecular weight of 284.79 g/mol, XLogP of 4.34, 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)sulfanylthiophene-3-carboxylate is sourced from PubChem (CID 2778937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).