3-amino-3-(4-tert-butyl-2,6-dimethylphenyl)propane-1-thiol

C15H25NS — CID 116831260

IUPAC3-amino-3-(4-tert-butyl-2,6-dimethylphenyl)propane-1-thiol
SMILESCc1cc(C(C)(C)C)cc(C)c1C(N)CCS
InChIInChI=1S/C15H25NS/c1-10-8-12(15(3,4)5)9-11(2)14(10)13(16)6-7-17/h8-9,13,17H,6-7,16H2,1-5H3
InChIKeyLOBHISWVJBYOHP-UHFFFAOYSA-N
MW251.44 g/mol
LogP3.92
Rot. Bonds3

About 3-amino-3-(4-tert-butyl-2,6-dimethylphenyl)propane-1-thiol

3-amino-3-(4-tert-butyl-2,6-dimethylphenyl)propane-1-thiol (PubChem CID 116831260) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is 3-amino-3-(4-tert-butyl-2,6-dimethylphenyl)propane-1-thiol.

Molecular Properties

Compound Name3-amino-3-(4-tert-butyl-2,6-dimethylphenyl)propane-1-thiol
PubChem CID116831260
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC Name3-amino-3-(4-tert-butyl-2,6-dimethylphenyl)propane-1-thiol
SMILESCc1cc(C(C)(C)C)cc(C)c1C(N)CCS
InChIInChI=1S/C15H25NS/c1-10-8-12(15(3,4)5)9-11(2)14(10)13(16)6-7-17/h8-9,13,17H,6-7,16H2,1-5H3
InChIKeyLOBHISWVJBYOHP-UHFFFAOYSA-N
XLogP3.92
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butyl-2,6-dimethylphenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116935061
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride
CID 171198715
5,5,5-trifluoro-1-(2,4,6-trimethylphenyl)pentan-1-amine
CID 105024104
N'-[3-amino-3-(2,4,6-trimethylphenyl)propyl]-1-(2,4,6-trimethylphenyl)propane-1,3-diamine
CID 66808934
3-amino-3-(4,5-dimethoxy-2-methylphenyl)propane-1-thiol
CID 116831267
[1-(aminomethyl)cyclopropyl]-(4-tert-butyl-2,6-dimethylphenyl)methanamine
CID 116943405
3-amino-2-(4-tert-butyl-2,6-dimethylphenyl)propan-1-ol
CID 82291424
1-(2,4,6-trimethylphenyl)heptan-1-amine
CID 114752275
4-[(1R)-1-amino-4-hydroxybutyl]-3,5-dimethylphenol
CID 171198736
2-amino-1-(4-tert-butyl-2,6-dimethylphenyl)-3-methylbutan-1-ol
CID 82303464
4-(4-tert-butyl-2,6-dimethylphenyl)butane-1-thiol
CID 95461659
4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride
CID 171218216

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-tert-butyl-2,6-dimethylphenyl)propane-1-thiol?
The IUPAC name of 3-amino-3-(4-tert-butyl-2,6-dimethylphenyl)propane-1-thiol (CID 116831260) is 3-amino-3-(4-tert-butyl-2,6-dimethylphenyl)propane-1-thiol.
What is the SMILES notation for 3-amino-3-(4-tert-butyl-2,6-dimethylphenyl)propane-1-thiol?
The canonical SMILES for 3-amino-3-(4-tert-butyl-2,6-dimethylphenyl)propane-1-thiol is Cc1cc(C(C)(C)C)cc(C)c1C(N)CCS.
What is the InChIKey of 3-amino-3-(4-tert-butyl-2,6-dimethylphenyl)propane-1-thiol?
The InChIKey is LOBHISWVJBYOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-10-8-12(15(3,4)5)9-11(2)14(10)13(16)6-7-17/h8-9,13,17H,6-7,16H2,1-5H3.
What are the key properties of 3-amino-3-(4-tert-butyl-2,6-dimethylphenyl)propane-1-thiol?
3-amino-3-(4-tert-butyl-2,6-dimethylphenyl)propane-1-thiol has a molecular weight of 251.44 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-tert-butyl-2,6-dimethylphenyl)propane-1-thiol is sourced from PubChem (CID 116831260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).