2-(4-butylsulfanylphenyl)propan-1-ol

C13H20OS — CID 57315004

IUPAC2-(4-butylsulfanylphenyl)propan-1-ol
SMILESCCCCSc1ccc(C(C)CO)cc1
InChIInChI=1S/C13H20OS/c1-3-4-9-15-13-7-5-12(6-8-13)11(2)10-14/h5-8,11,14H,3-4,9-10H2,1-2H3
InChIKeyJVLRGRYGUOWQBQ-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.67
Rot. Bonds6

About 2-(4-butylsulfanylphenyl)propan-1-ol

2-(4-butylsulfanylphenyl)propan-1-ol (PubChem CID 57315004) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 2-(4-butylsulfanylphenyl)propan-1-ol.

Molecular Properties

Compound Name2-(4-butylsulfanylphenyl)propan-1-ol
PubChem CID57315004
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name2-(4-butylsulfanylphenyl)propan-1-ol
SMILESCCCCSc1ccc(C(C)CO)cc1
InChIInChI=1S/C13H20OS/c1-3-4-9-15-13-7-5-12(6-8-13)11(2)10-14/h5-8,11,14H,3-4,9-10H2,1-2H3
InChIKeyJVLRGRYGUOWQBQ-UHFFFAOYSA-N
XLogP3.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.67
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 2-(4-butylsulfanylphenyl)propan-1-ol?
The IUPAC name of 2-(4-butylsulfanylphenyl)propan-1-ol (CID 57315004) is 2-(4-butylsulfanylphenyl)propan-1-ol.
What is the SMILES notation for 2-(4-butylsulfanylphenyl)propan-1-ol?
The canonical SMILES for 2-(4-butylsulfanylphenyl)propan-1-ol is CCCCSc1ccc(C(C)CO)cc1.
What is the InChIKey of 2-(4-butylsulfanylphenyl)propan-1-ol?
The InChIKey is JVLRGRYGUOWQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-3-4-9-15-13-7-5-12(6-8-13)11(2)10-14/h5-8,11,14H,3-4,9-10H2,1-2H3.
What are the key properties of 2-(4-butylsulfanylphenyl)propan-1-ol?
2-(4-butylsulfanylphenyl)propan-1-ol has a molecular weight of 224.37 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylsulfanylphenyl)propan-1-ol is sourced from PubChem (CID 57315004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).