1-(2-amino-3-methylphenyl)sulfanyl-2-methylbutan-2-ol

C12H19NOS — CID 114494332

IUPAC1-(2-amino-3-methylphenyl)sulfanyl-2-methylbutan-2-ol
SMILESCCC(C)(O)CSc1cccc(C)c1N
InChIInChI=1S/C12H19NOS/c1-4-12(3,14)8-15-10-7-5-6-9(2)11(10)13/h5-7,14H,4,8,13H2,1-3H3
InChIKeyXCDMVWYRSLGJGH-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.83
Rot. Bonds4

About 1-(2-amino-3-methylphenyl)sulfanyl-2-methylbutan-2-ol

1-(2-amino-3-methylphenyl)sulfanyl-2-methylbutan-2-ol (PubChem CID 114494332) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 1-(2-amino-3-methylphenyl)sulfanyl-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-(2-amino-3-methylphenyl)sulfanyl-2-methylbutan-2-ol
PubChem CID114494332
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name1-(2-amino-3-methylphenyl)sulfanyl-2-methylbutan-2-ol
SMILESCCC(C)(O)CSc1cccc(C)c1N
InChIInChI=1S/C12H19NOS/c1-4-12(3,14)8-15-10-7-5-6-9(2)11(10)13/h5-7,14H,4,8,13H2,1-3H3
InChIKeyXCDMVWYRSLGJGH-UHFFFAOYSA-N
XLogP2.83
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromophenyl)sulfanyl-2-methylbutan-2-ol
CID 114496169
2-(2,2-difluoro-2-phenylethyl)sulfanyl-6-methylaniline
CID 116789633
2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline
CID 79146462
tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate
CID 79147155
2-methyl-1-(2-methylphenyl)sulfanylpropan-2-ol
CID 60878424
3-[2-[2-(3-hydroxy-2,2-dimethylpropyl)sulfanyl-6-methylphenyl]-3-methylphenyl]sulfanyl-2,2-dimethylpropan-1-ol
CID 139688649
1-(2-amino-6-methylanilino)-2-methylbutan-2-ol
CID 115550619
2-[2-(ethylamino)ethylsulfanyl]-6-methylaniline
CID 79147132
2-methyl-1-thiophen-2-ylsulfanylbutan-2-ol
CID 114496150
2-methyl-6-[2-(methylamino)ethylsulfanyl]aniline
CID 79147212
2-(2,3-dichloroprop-2-enylsulfanyl)-6-methylaniline
CID 79172755
2-(2-amino-3-methylphenyl)sulfanyl-N-(tert-butylcarbamoyl)acetamide
CID 79146926

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-methylphenyl)sulfanyl-2-methylbutan-2-ol?
The IUPAC name of 1-(2-amino-3-methylphenyl)sulfanyl-2-methylbutan-2-ol (CID 114494332) is 1-(2-amino-3-methylphenyl)sulfanyl-2-methylbutan-2-ol.
What is the SMILES notation for 1-(2-amino-3-methylphenyl)sulfanyl-2-methylbutan-2-ol?
The canonical SMILES for 1-(2-amino-3-methylphenyl)sulfanyl-2-methylbutan-2-ol is CCC(C)(O)CSc1cccc(C)c1N.
What is the InChIKey of 1-(2-amino-3-methylphenyl)sulfanyl-2-methylbutan-2-ol?
The InChIKey is XCDMVWYRSLGJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-4-12(3,14)8-15-10-7-5-6-9(2)11(10)13/h5-7,14H,4,8,13H2,1-3H3.
What are the key properties of 1-(2-amino-3-methylphenyl)sulfanyl-2-methylbutan-2-ol?
1-(2-amino-3-methylphenyl)sulfanyl-2-methylbutan-2-ol has a molecular weight of 225.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-methylphenyl)sulfanyl-2-methylbutan-2-ol is sourced from PubChem (CID 114494332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).