2-phenylsulfanylhexanoyl chloride

C12H15ClOS — CID 11139321

IUPAC2-phenylsulfanylhexanoyl chloride
SMILESCCCCC(Sc1ccccc1)C(=O)Cl
InChIInChI=1S/C12H15ClOS/c1-2-3-9-11(12(13)14)15-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
InChIKeyFKDZDSWRLLFPEP-UHFFFAOYSA-N
MW242.77 g/mol
LogP4.10
Rot. Bonds6

About 2-phenylsulfanylhexanoyl chloride

2-phenylsulfanylhexanoyl chloride (PubChem CID 11139321) has the molecular formula C12H15ClOS and a molecular weight of 242.77 g/mol. Its IUPAC name is 2-phenylsulfanylhexanoyl chloride.

Molecular Properties

Compound Name2-phenylsulfanylhexanoyl chloride
PubChem CID11139321
Molecular FormulaC12H15ClOS
Molecular Weight242.77 g/mol
Exact Mass242.05
IUPAC Name2-phenylsulfanylhexanoyl chloride
SMILESCCCCC(Sc1ccccc1)C(=O)Cl
InChIInChI=1S/C12H15ClOS/c1-2-3-9-11(12(13)14)15-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
InChIKeyFKDZDSWRLLFPEP-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-phenylsulfanylhexanoyl chloride?
The IUPAC name of 2-phenylsulfanylhexanoyl chloride (CID 11139321) is 2-phenylsulfanylhexanoyl chloride.
What is the SMILES notation for 2-phenylsulfanylhexanoyl chloride?
The canonical SMILES for 2-phenylsulfanylhexanoyl chloride is CCCCC(Sc1ccccc1)C(=O)Cl.
What is the InChIKey of 2-phenylsulfanylhexanoyl chloride?
The InChIKey is FKDZDSWRLLFPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClOS/c1-2-3-9-11(12(13)14)15-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3.
What are the key properties of 2-phenylsulfanylhexanoyl chloride?
2-phenylsulfanylhexanoyl chloride has a molecular weight of 242.77 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylhexanoyl chloride is sourced from PubChem (CID 11139321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).