4-butan-2-ylsulfanyl-N-(2-methylpropyl)butan-1-amine

C12H27NS — CID 62576731

IUPAC4-butan-2-ylsulfanyl-N-(2-methylpropyl)butan-1-amine
SMILESCCC(C)SCCCCNCC(C)C
InChIInChI=1S/C12H27NS/c1-5-12(4)14-9-7-6-8-13-10-11(2)3/h11-13H,5-10H2,1-4H3
InChIKeyPVJVZIRFNGNWJK-UHFFFAOYSA-N
MW217.42 g/mol
LogP3.54
Rot. Bonds9

About 4-butan-2-ylsulfanyl-N-(2-methylpropyl)butan-1-amine

4-butan-2-ylsulfanyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 62576731) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is 4-butan-2-ylsulfanyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name4-butan-2-ylsulfanyl-N-(2-methylpropyl)butan-1-amine
PubChem CID62576731
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC Name4-butan-2-ylsulfanyl-N-(2-methylpropyl)butan-1-amine
SMILESCCC(C)SCCCCNCC(C)C
InChIInChI=1S/C12H27NS/c1-5-12(4)14-9-7-6-8-13-10-11(2)3/h11-13H,5-10H2,1-4H3
InChIKeyPVJVZIRFNGNWJK-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-butan-2-ylsulfanyl-N-(2-methylpropyl)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

Related Compounds

4-butan-2-ylsulfanyl-N-propan-2-ylbutan-1-amine
CID 62576521
N-(2-butan-2-ylsulfanylethyl)pentan-1-amine
CID 62576318
1-butan-2-ylsulfanylbutane
CID 525455
N-decyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405465
N-ethyl-N'-(2-methylpropyl)propane-1,3-diamine
CID 55209612
N-(2-butan-2-ylsulfanylethyl)propan-1-amine
CID 61385679
N-ethyl-N'-[3-[3-(2-methylpropylamino)propylamino]propyl]propane-1,3-diamine
CID 58965211
N-(2-methoxyethyl)-2-pentylsulfanylpropan-1-amine
CID 107757036
4-hexoxy-N-(2-methylpropyl)butan-1-amine
CID 62455139
N-(2-butan-2-ylsulfanylethyl)prop-2-en-1-amine
CID 62577346
4-methyl-N-(2-methylpropyl)pentan-1-amine
CID 54104955
4-ethoxy-N-(2-methylpropyl)butan-1-amine
CID 60957098

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylsulfanyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 4-butan-2-ylsulfanyl-N-(2-methylpropyl)butan-1-amine (CID 62576731) is 4-butan-2-ylsulfanyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 4-butan-2-ylsulfanyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 4-butan-2-ylsulfanyl-N-(2-methylpropyl)butan-1-amine is CCC(C)SCCCCNCC(C)C.
What is the InChIKey of 4-butan-2-ylsulfanyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is PVJVZIRFNGNWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NS/c1-5-12(4)14-9-7-6-8-13-10-11(2)3/h11-13H,5-10H2,1-4H3.
What are the key properties of 4-butan-2-ylsulfanyl-N-(2-methylpropyl)butan-1-amine?
4-butan-2-ylsulfanyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 217.42 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylsulfanyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 62576731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).