4-(4-chlorophenyl)sulfanylbutyl acetate

C12H15ClO2S — CID 22762117

IUPAC4-(4-chlorophenyl)sulfanylbutyl acetate
SMILESCC(=O)OCCCCSc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO2S/c1-10(14)15-8-2-3-9-16-12-6-4-11(13)5-7-12/h4-7H,2-3,8-9H2,1H3
InChIKeyHHSVQRORHOKZTD-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.78
Rot. Bonds6

About 4-(4-chlorophenyl)sulfanylbutyl acetate

4-(4-chlorophenyl)sulfanylbutyl acetate (PubChem CID 22762117) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanylbutyl acetate.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanylbutyl acetate
PubChem CID22762117
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Name4-(4-chlorophenyl)sulfanylbutyl acetate
SMILESCC(=O)OCCCCSc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO2S/c1-10(14)15-8-2-3-9-16-12-6-4-11(13)5-7-12/h4-7H,2-3,8-9H2,1H3
InChIKeyHHSVQRORHOKZTD-UHFFFAOYSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanylbutyl acetate?
The IUPAC name of 4-(4-chlorophenyl)sulfanylbutyl acetate (CID 22762117) is 4-(4-chlorophenyl)sulfanylbutyl acetate.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanylbutyl acetate?
The canonical SMILES for 4-(4-chlorophenyl)sulfanylbutyl acetate is CC(=O)OCCCCSc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanylbutyl acetate?
The InChIKey is HHSVQRORHOKZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-10(14)15-8-2-3-9-16-12-6-4-11(13)5-7-12/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 4-(4-chlorophenyl)sulfanylbutyl acetate?
4-(4-chlorophenyl)sulfanylbutyl acetate has a molecular weight of 258.77 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanylbutyl acetate is sourced from PubChem (CID 22762117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).