(3-butylsulfanylphenyl)methanol

C11H16OS — CID 66349323

IUPAC(3-butylsulfanylphenyl)methanol
SMILESCCCCSc1cccc(CO)c1
InChIInChI=1S/C11H16OS/c1-2-3-7-13-11-6-4-5-10(8-11)9-12/h4-6,8,12H,2-3,7,9H2,1H3
InChIKeyGGDWECRJJYKYPS-UHFFFAOYSA-N
MW196.32 g/mol
LogP3.07
Rot. Bonds5

About (3-butylsulfanylphenyl)methanol

(3-butylsulfanylphenyl)methanol (PubChem CID 66349323) has the molecular formula C11H16OS and a molecular weight of 196.32 g/mol. Its IUPAC name is (3-butylsulfanylphenyl)methanol.

Molecular Properties

Compound Name(3-butylsulfanylphenyl)methanol
PubChem CID66349323
Molecular FormulaC11H16OS
Molecular Weight196.32 g/mol
Exact Mass196.09
IUPAC Name(3-butylsulfanylphenyl)methanol
SMILESCCCCSc1cccc(CO)c1
InChIInChI=1S/C11H16OS/c1-2-3-7-13-11-6-4-5-10(8-11)9-12/h4-6,8,12H,2-3,7,9H2,1H3
InChIKeyGGDWECRJJYKYPS-UHFFFAOYSA-N
XLogP3.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 53.07
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 (3-butylsulfanylphenyl)methanol?
The IUPAC name of (3-butylsulfanylphenyl)methanol (CID 66349323) is (3-butylsulfanylphenyl)methanol.
What is the SMILES notation for (3-butylsulfanylphenyl)methanol?
The canonical SMILES for (3-butylsulfanylphenyl)methanol is CCCCSc1cccc(CO)c1.
What is the InChIKey of (3-butylsulfanylphenyl)methanol?
The InChIKey is GGDWECRJJYKYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-2-3-7-13-11-6-4-5-10(8-11)9-12/h4-6,8,12H,2-3,7,9H2,1H3.
What are the key properties of (3-butylsulfanylphenyl)methanol?
(3-butylsulfanylphenyl)methanol has a molecular weight of 196.32 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butylsulfanylphenyl)methanol is sourced from PubChem (CID 66349323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).