1-(3-aminophenyl)-2-(2-methylbutylsulfanyl)ethanol

C13H21NOS — CID 107748858

IUPAC1-(3-aminophenyl)-2-(2-methylbutylsulfanyl)ethanol
SMILESCCC(C)CSCC(O)c1cccc(N)c1
InChIInChI=1S/C13H21NOS/c1-3-10(2)8-16-9-13(15)11-5-4-6-12(14)7-11/h4-7,10,13,15H,3,8-9,14H2,1-2H3
InChIKeyPKLHYQUMRKKUPM-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.08
Rot. Bonds6

About 1-(3-aminophenyl)-2-(2-methylbutylsulfanyl)ethanol

1-(3-aminophenyl)-2-(2-methylbutylsulfanyl)ethanol (PubChem CID 107748858) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 1-(3-aminophenyl)-2-(2-methylbutylsulfanyl)ethanol.

Molecular Properties

Compound Name1-(3-aminophenyl)-2-(2-methylbutylsulfanyl)ethanol
PubChem CID107748858
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name1-(3-aminophenyl)-2-(2-methylbutylsulfanyl)ethanol
SMILESCCC(C)CSCC(O)c1cccc(N)c1
InChIInChI=1S/C13H21NOS/c1-3-10(2)8-16-9-13(15)11-5-4-6-12(14)7-11/h4-7,10,13,15H,3,8-9,14H2,1-2H3
InChIKeyPKLHYQUMRKKUPM-UHFFFAOYSA-N
XLogP3.08
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-2-(2-methylbutylsulfanyl)ethanol?
The IUPAC name of 1-(3-aminophenyl)-2-(2-methylbutylsulfanyl)ethanol (CID 107748858) is 1-(3-aminophenyl)-2-(2-methylbutylsulfanyl)ethanol.
What is the SMILES notation for 1-(3-aminophenyl)-2-(2-methylbutylsulfanyl)ethanol?
The canonical SMILES for 1-(3-aminophenyl)-2-(2-methylbutylsulfanyl)ethanol is CCC(C)CSCC(O)c1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-2-(2-methylbutylsulfanyl)ethanol?
The InChIKey is PKLHYQUMRKKUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-3-10(2)8-16-9-13(15)11-5-4-6-12(14)7-11/h4-7,10,13,15H,3,8-9,14H2,1-2H3.
What are the key properties of 1-(3-aminophenyl)-2-(2-methylbutylsulfanyl)ethanol?
1-(3-aminophenyl)-2-(2-methylbutylsulfanyl)ethanol has a molecular weight of 239.38 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-2-(2-methylbutylsulfanyl)ethanol is sourced from PubChem (CID 107748858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).