2-(4-amino-3-sulfanylphenyl)-3-methylbutan-1-ol

C11H17NOS — CID 116994292

IUPAC2-(4-amino-3-sulfanylphenyl)-3-methylbutan-1-ol
SMILESCC(C)C(CO)c1ccc(N)c(S)c1
InChIInChI=1S/C11H17NOS/c1-7(2)9(6-13)8-3-4-10(12)11(14)5-8/h3-5,7,9,13-14H,6,12H2,1-2H3
InChIKeyUVDALILMJWQUEL-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.29
Rot. Bonds3

About 2-(4-amino-3-sulfanylphenyl)-3-methylbutan-1-ol

2-(4-amino-3-sulfanylphenyl)-3-methylbutan-1-ol (PubChem CID 116994292) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 2-(4-amino-3-sulfanylphenyl)-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-(4-amino-3-sulfanylphenyl)-3-methylbutan-1-ol
PubChem CID116994292
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name2-(4-amino-3-sulfanylphenyl)-3-methylbutan-1-ol
SMILESCC(C)C(CO)c1ccc(N)c(S)c1
InChIInChI=1S/C11H17NOS/c1-7(2)9(6-13)8-3-4-10(12)11(14)5-8/h3-5,7,9,13-14H,6,12H2,1-2H3
InChIKeyUVDALILMJWQUEL-UHFFFAOYSA-N
XLogP2.29
TPSA46.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-sulfanylphenyl)-3-methylbutan-1-ol?
The IUPAC name of 2-(4-amino-3-sulfanylphenyl)-3-methylbutan-1-ol (CID 116994292) is 2-(4-amino-3-sulfanylphenyl)-3-methylbutan-1-ol.
What is the SMILES notation for 2-(4-amino-3-sulfanylphenyl)-3-methylbutan-1-ol?
The canonical SMILES for 2-(4-amino-3-sulfanylphenyl)-3-methylbutan-1-ol is CC(C)C(CO)c1ccc(N)c(S)c1.
What is the InChIKey of 2-(4-amino-3-sulfanylphenyl)-3-methylbutan-1-ol?
The InChIKey is UVDALILMJWQUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-7(2)9(6-13)8-3-4-10(12)11(14)5-8/h3-5,7,9,13-14H,6,12H2,1-2H3.
What are the key properties of 2-(4-amino-3-sulfanylphenyl)-3-methylbutan-1-ol?
2-(4-amino-3-sulfanylphenyl)-3-methylbutan-1-ol has a molecular weight of 211.33 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-sulfanylphenyl)-3-methylbutan-1-ol is sourced from PubChem (CID 116994292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).