1-(2-amino-4-methylphenyl)sulfanyl-2,3-dimethylbutan-2-ol

C13H21NOS — CID 114494233

IUPAC1-(2-amino-4-methylphenyl)sulfanyl-2,3-dimethylbutan-2-ol
SMILESCc1ccc(SCC(C)(O)C(C)C)c(N)c1
InChIInChI=1S/C13H21NOS/c1-9(2)13(4,15)8-16-12-6-5-10(3)7-11(12)14/h5-7,9,15H,8,14H2,1-4H3
InChIKeyHVRHVIIEDBUXHR-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.08
Rot. Bonds4

About 1-(2-amino-4-methylphenyl)sulfanyl-2,3-dimethylbutan-2-ol

1-(2-amino-4-methylphenyl)sulfanyl-2,3-dimethylbutan-2-ol (PubChem CID 114494233) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 1-(2-amino-4-methylphenyl)sulfanyl-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-(2-amino-4-methylphenyl)sulfanyl-2,3-dimethylbutan-2-ol
PubChem CID114494233
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name1-(2-amino-4-methylphenyl)sulfanyl-2,3-dimethylbutan-2-ol
SMILESCc1ccc(SCC(C)(O)C(C)C)c(N)c1
InChIInChI=1S/C13H21NOS/c1-9(2)13(4,15)8-16-12-6-5-10(3)7-11(12)14/h5-7,9,15H,8,14H2,1-4H3
InChIKeyHVRHVIIEDBUXHR-UHFFFAOYSA-N
XLogP3.08
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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-(2-amino-4-methylphenyl)sulfanyl-2,3-dimethylbutan-2-ol?
The IUPAC name of 1-(2-amino-4-methylphenyl)sulfanyl-2,3-dimethylbutan-2-ol (CID 114494233) is 1-(2-amino-4-methylphenyl)sulfanyl-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-(2-amino-4-methylphenyl)sulfanyl-2,3-dimethylbutan-2-ol?
The canonical SMILES for 1-(2-amino-4-methylphenyl)sulfanyl-2,3-dimethylbutan-2-ol is Cc1ccc(SCC(C)(O)C(C)C)c(N)c1.
What is the InChIKey of 1-(2-amino-4-methylphenyl)sulfanyl-2,3-dimethylbutan-2-ol?
The InChIKey is HVRHVIIEDBUXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-9(2)13(4,15)8-16-12-6-5-10(3)7-11(12)14/h5-7,9,15H,8,14H2,1-4H3.
What are the key properties of 1-(2-amino-4-methylphenyl)sulfanyl-2,3-dimethylbutan-2-ol?
1-(2-amino-4-methylphenyl)sulfanyl-2,3-dimethylbutan-2-ol has a molecular weight of 239.38 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methylphenyl)sulfanyl-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 114494233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).