5-(4-chlorophenyl)-3-ethylsulfanylthiophene-2-carbonyl chloride

C13H10Cl2OS2 — CID 122640406

IUPAC5-(4-chlorophenyl)-3-ethylsulfanylthiophene-2-carbonyl chloride
SMILESCCSc1cc(-c2ccc(Cl)cc2)sc1C(=O)Cl
InChIInChI=1S/C13H10Cl2OS2/c1-2-17-11-7-10(18-12(11)13(15)16)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3
InChIKeyXCRVADVCGBAMKK-UHFFFAOYSA-N
MW317.26 g/mol
LogP5.56
Rot. Bonds4

About 5-(4-chlorophenyl)-3-ethylsulfanylthiophene-2-carbonyl chloride

5-(4-chlorophenyl)-3-ethylsulfanylthiophene-2-carbonyl chloride (PubChem CID 122640406) has the molecular formula C13H10Cl2OS2 and a molecular weight of 317.26 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-ethylsulfanylthiophene-2-carbonyl chloride.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-ethylsulfanylthiophene-2-carbonyl chloride
PubChem CID122640406
Molecular FormulaC13H10Cl2OS2
Molecular Weight317.26 g/mol
Exact Mass315.96
IUPAC Name5-(4-chlorophenyl)-3-ethylsulfanylthiophene-2-carbonyl chloride
SMILESCCSc1cc(-c2ccc(Cl)cc2)sc1C(=O)Cl
InChIInChI=1S/C13H10Cl2OS2/c1-2-17-11-7-10(18-12(11)13(15)16)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3
InChIKeyXCRVADVCGBAMKK-UHFFFAOYSA-N
XLogP5.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.26
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-ethylsulfanylthiophene-2-carbonyl chloride?
The IUPAC name of 5-(4-chlorophenyl)-3-ethylsulfanylthiophene-2-carbonyl chloride (CID 122640406) is 5-(4-chlorophenyl)-3-ethylsulfanylthiophene-2-carbonyl chloride.
What is the SMILES notation for 5-(4-chlorophenyl)-3-ethylsulfanylthiophene-2-carbonyl chloride?
The canonical SMILES for 5-(4-chlorophenyl)-3-ethylsulfanylthiophene-2-carbonyl chloride is CCSc1cc(-c2ccc(Cl)cc2)sc1C(=O)Cl.
What is the InChIKey of 5-(4-chlorophenyl)-3-ethylsulfanylthiophene-2-carbonyl chloride?
The InChIKey is XCRVADVCGBAMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2OS2/c1-2-17-11-7-10(18-12(11)13(15)16)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-3-ethylsulfanylthiophene-2-carbonyl chloride?
5-(4-chlorophenyl)-3-ethylsulfanylthiophene-2-carbonyl chloride has a molecular weight of 317.26 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-ethylsulfanylthiophene-2-carbonyl chloride is sourced from PubChem (CID 122640406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).