5-amino-3,3,5-trimethylhexane-2-thiol

C9H21NS — CID 123211908

IUPAC5-amino-3,3,5-trimethylhexane-2-thiol
SMILESCC(S)C(C)(C)CC(C)(C)N
InChIInChI=1S/C9H21NS/c1-7(11)8(2,3)6-9(4,5)10/h7,11H,6,10H2,1-5H3
InChIKeyCBUNOBIGALNOBH-UHFFFAOYSA-N
MW175.34 g/mol
LogP2.46
Rot. Bonds3

About 5-amino-3,3,5-trimethylhexane-2-thiol

5-amino-3,3,5-trimethylhexane-2-thiol (PubChem CID 123211908) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is 5-amino-3,3,5-trimethylhexane-2-thiol.

Molecular Properties

Compound Name5-amino-3,3,5-trimethylhexane-2-thiol
PubChem CID123211908
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC Name5-amino-3,3,5-trimethylhexane-2-thiol
SMILESCC(S)C(C)(C)CC(C)(C)N
InChIInChI=1S/C9H21NS/c1-7(11)8(2,3)6-9(4,5)10/h7,11H,6,10H2,1-5H3
InChIKeyCBUNOBIGALNOBH-UHFFFAOYSA-N
XLogP2.46
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.34
LogP ≤ 52.46
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-amino-2,2-dimethylpropane-1,3-dithiol
CID 87863936
2,4,4-trimethylpentan-2-amine;hydroiodide
CID 155859228
2,4-diamino-4-methylpentan-2-ol
CID 146969207
1-[(3-amino-3-methylbutyl)amino]ethanethiol
CID 129226089
2,4,4,7,7,9-hexamethyldecan-2-amine
CID 123931422
2,4,4-trimethyl-5-propyldecan-2-amine
CID 154971015
5-amino-3,3,5-trimethyl-2-(methylamino)hexanoic acid
CID 144799447
1,4-diamino-4-methylpentane-2-thiol
CID 174430378
5-amino-3,3,5-trimethyl-2-sulfohexanoic acid
CID 129196555
(4S)-2-methylpentane-2,4-diamine
CID 55284810
2,2,4-trimethylpentane-1,4-diamine
CID 87112848
CID 175795972
CID 175795972

Frequently Asked Questions

What is the IUPAC name of 5-amino-3,3,5-trimethylhexane-2-thiol?
The IUPAC name of 5-amino-3,3,5-trimethylhexane-2-thiol (CID 123211908) is 5-amino-3,3,5-trimethylhexane-2-thiol.
What is the SMILES notation for 5-amino-3,3,5-trimethylhexane-2-thiol?
The canonical SMILES for 5-amino-3,3,5-trimethylhexane-2-thiol is CC(S)C(C)(C)CC(C)(C)N.
What is the InChIKey of 5-amino-3,3,5-trimethylhexane-2-thiol?
The InChIKey is CBUNOBIGALNOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS/c1-7(11)8(2,3)6-9(4,5)10/h7,11H,6,10H2,1-5H3.
What are the key properties of 5-amino-3,3,5-trimethylhexane-2-thiol?
5-amino-3,3,5-trimethylhexane-2-thiol has a molecular weight of 175.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3,3,5-trimethylhexane-2-thiol is sourced from PubChem (CID 123211908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).