3,3-dimethyl-2-(methylsulfanylmethyl)butan-1-amine

C8H19NS — CID 117242437

IUPAC3,3-dimethyl-2-(methylsulfanylmethyl)butan-1-amine
SMILESCSCC(CN)C(C)(C)C
InChIInChI=1S/C8H19NS/c1-8(2,3)7(5-9)6-10-4/h7H,5-6,9H2,1-4H3
InChIKeyIBYGYDAMMQMTHU-UHFFFAOYSA-N
MW161.31 g/mol
LogP1.97
Rot. Bonds3

About 3,3-dimethyl-2-(methylsulfanylmethyl)butan-1-amine

3,3-dimethyl-2-(methylsulfanylmethyl)butan-1-amine (PubChem CID 117242437) has the molecular formula C8H19NS and a molecular weight of 161.31 g/mol. Its IUPAC name is 3,3-dimethyl-2-(methylsulfanylmethyl)butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-2-(methylsulfanylmethyl)butan-1-amine
PubChem CID117242437
Molecular FormulaC8H19NS
Molecular Weight161.31 g/mol
Exact Mass161.12
IUPAC Name3,3-dimethyl-2-(methylsulfanylmethyl)butan-1-amine
SMILESCSCC(CN)C(C)(C)C
InChIInChI=1S/C8H19NS/c1-8(2,3)7(5-9)6-10-4/h7H,5-6,9H2,1-4H3
InChIKeyIBYGYDAMMQMTHU-UHFFFAOYSA-N
XLogP1.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-2-(methylsulfanylmethyl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(methylsulfanylmethyl)butan-1-amine?
The IUPAC name of 3,3-dimethyl-2-(methylsulfanylmethyl)butan-1-amine (CID 117242437) is 3,3-dimethyl-2-(methylsulfanylmethyl)butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-2-(methylsulfanylmethyl)butan-1-amine?
The canonical SMILES for 3,3-dimethyl-2-(methylsulfanylmethyl)butan-1-amine is CSCC(CN)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-(methylsulfanylmethyl)butan-1-amine?
The InChIKey is IBYGYDAMMQMTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NS/c1-8(2,3)7(5-9)6-10-4/h7H,5-6,9H2,1-4H3.
What are the key properties of 3,3-dimethyl-2-(methylsulfanylmethyl)butan-1-amine?
3,3-dimethyl-2-(methylsulfanylmethyl)butan-1-amine has a molecular weight of 161.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(methylsulfanylmethyl)butan-1-amine is sourced from PubChem (CID 117242437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).