4-(2-chlorophenyl)sulfanylbutanoyl chloride

C10H10Cl2OS — CID 82041889

IUPAC4-(2-chlorophenyl)sulfanylbutanoyl chloride
SMILESO=C(Cl)CCCSc1ccccc1Cl
InChIInChI=1S/C10H10Cl2OS/c11-8-4-1-2-5-9(8)14-7-3-6-10(12)13/h1-2,4-5H,3,6-7H2
InChIKeyAYDAFJLZNJAZGU-UHFFFAOYSA-N
MW249.16 g/mol
LogP3.98
Rot. Bonds5

About 4-(2-chlorophenyl)sulfanylbutanoyl chloride

4-(2-chlorophenyl)sulfanylbutanoyl chloride (PubChem CID 82041889) has the molecular formula C10H10Cl2OS and a molecular weight of 249.16 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfanylbutanoyl chloride.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfanylbutanoyl chloride
PubChem CID82041889
Molecular FormulaC10H10Cl2OS
Molecular Weight249.16 g/mol
Exact Mass247.98
IUPAC Name4-(2-chlorophenyl)sulfanylbutanoyl chloride
SMILESO=C(Cl)CCCSc1ccccc1Cl
InChIInChI=1S/C10H10Cl2OS/c11-8-4-1-2-5-9(8)14-7-3-6-10(12)13/h1-2,4-5H,3,6-7H2
InChIKeyAYDAFJLZNJAZGU-UHFFFAOYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.16
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfanylbutanoyl chloride?
The IUPAC name of 4-(2-chlorophenyl)sulfanylbutanoyl chloride (CID 82041889) is 4-(2-chlorophenyl)sulfanylbutanoyl chloride.
What is the SMILES notation for 4-(2-chlorophenyl)sulfanylbutanoyl chloride?
The canonical SMILES for 4-(2-chlorophenyl)sulfanylbutanoyl chloride is O=C(Cl)CCCSc1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)sulfanylbutanoyl chloride?
The InChIKey is AYDAFJLZNJAZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2OS/c11-8-4-1-2-5-9(8)14-7-3-6-10(12)13/h1-2,4-5H,3,6-7H2.
What are the key properties of 4-(2-chlorophenyl)sulfanylbutanoyl chloride?
4-(2-chlorophenyl)sulfanylbutanoyl chloride has a molecular weight of 249.16 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfanylbutanoyl chloride is sourced from PubChem (CID 82041889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).