4-butylsulfanyl-2-chlorophenol

C10H13ClOS — CID 102249148

IUPAC4-butylsulfanyl-2-chlorophenol
SMILESCCCCSc1ccc(O)c(Cl)c1
InChIInChI=1S/C10H13ClOS/c1-2-3-6-13-8-4-5-10(12)9(11)7-8/h4-5,7,12H,2-3,6H2,1H3
InChIKeyGPRCRIDUKLIUAW-UHFFFAOYSA-N
MW216.73 g/mol
LogP3.94
Rot. Bonds4

About 4-butylsulfanyl-2-chlorophenol

4-butylsulfanyl-2-chlorophenol (PubChem CID 102249148) has the molecular formula C10H13ClOS and a molecular weight of 216.73 g/mol. Its IUPAC name is 4-butylsulfanyl-2-chlorophenol.

Molecular Properties

Compound Name4-butylsulfanyl-2-chlorophenol
PubChem CID102249148
Molecular FormulaC10H13ClOS
Molecular Weight216.73 g/mol
Exact Mass216.04
IUPAC Name4-butylsulfanyl-2-chlorophenol
SMILESCCCCSc1ccc(O)c(Cl)c1
InChIInChI=1S/C10H13ClOS/c1-2-3-6-13-8-4-5-10(12)9(11)7-8/h4-5,7,12H,2-3,6H2,1H3
InChIKeyGPRCRIDUKLIUAW-UHFFFAOYSA-N
XLogP3.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.73
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-butylsulfanyl-2-chlorophenol?
The IUPAC name of 4-butylsulfanyl-2-chlorophenol (CID 102249148) is 4-butylsulfanyl-2-chlorophenol.
What is the SMILES notation for 4-butylsulfanyl-2-chlorophenol?
The canonical SMILES for 4-butylsulfanyl-2-chlorophenol is CCCCSc1ccc(O)c(Cl)c1.
What is the InChIKey of 4-butylsulfanyl-2-chlorophenol?
The InChIKey is GPRCRIDUKLIUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClOS/c1-2-3-6-13-8-4-5-10(12)9(11)7-8/h4-5,7,12H,2-3,6H2,1H3.
What are the key properties of 4-butylsulfanyl-2-chlorophenol?
4-butylsulfanyl-2-chlorophenol has a molecular weight of 216.73 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-2-chlorophenol is sourced from PubChem (CID 102249148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).