4-(4-chlorophenyl)sulfanylbutanoate

C10H10ClO2S- — CID 2307143

IUPAC4-(4-chlorophenyl)sulfanylbutanoate
SMILESO=C([O-])CCCSc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO2S/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)/p-1
InChIKeySBRQBQHVYFSULX-UHFFFAOYSA-M
MW229.71 g/mol
LogP1.96
Rot. Bonds5

About 4-(4-chlorophenyl)sulfanylbutanoate

4-(4-chlorophenyl)sulfanylbutanoate (PubChem CID 2307143) has the molecular formula C10H10ClO2S- and a molecular weight of 229.71 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanylbutanoate
PubChem CID2307143
Molecular FormulaC10H10ClO2S-
Molecular Weight229.71 g/mol
Exact Mass229.01
IUPAC Name4-(4-chlorophenyl)sulfanylbutanoate
SMILESO=C([O-])CCCSc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO2S/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)/p-1
InChIKeySBRQBQHVYFSULX-UHFFFAOYSA-M
XLogP1.96
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.96
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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Related Compounds

1-chloro-4-[3-(4-chlorophenyl)sulfanylpropylsulfanyl]benzene
CID 12836424
4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one
CID 43413037
4-(4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylbutan-1-one
CID 60629339
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
CID 43388979
2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid
CID 60826867
4-(4-chlorophenyl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100571985
4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide
CID 107846245
4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide
CID 78843977
4-(4-chlorophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]butanamide
CID 82726194
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
N-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide
CID 113227505
4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide
CID 43418955

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanylbutanoate?
The IUPAC name of 4-(4-chlorophenyl)sulfanylbutanoate (CID 2307143) is 4-(4-chlorophenyl)sulfanylbutanoate.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanylbutanoate?
The canonical SMILES for 4-(4-chlorophenyl)sulfanylbutanoate is O=C([O-])CCCSc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanylbutanoate?
The InChIKey is SBRQBQHVYFSULX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11ClO2S/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)/p-1.
What are the key properties of 4-(4-chlorophenyl)sulfanylbutanoate?
4-(4-chlorophenyl)sulfanylbutanoate has a molecular weight of 229.71 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanylbutanoate is sourced from PubChem (CID 2307143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).