4-(2-methylprop-2-enylsulfanyl)butan-1-amine

C8H17NS — CID 82180258

IUPAC4-(2-methylprop-2-enylsulfanyl)butan-1-amine
SMILESC=C(C)CSCCCCN
InChIInChI=1S/C8H17NS/c1-8(2)7-10-6-4-3-5-9/h1,3-7,9H2,2H3
InChIKeyYTJDVAQVGNWRIK-UHFFFAOYSA-N
MW159.30 g/mol
LogP2.03
Rot. Bonds6

About 4-(2-methylprop-2-enylsulfanyl)butan-1-amine

4-(2-methylprop-2-enylsulfanyl)butan-1-amine (PubChem CID 82180258) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 4-(2-methylprop-2-enylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name4-(2-methylprop-2-enylsulfanyl)butan-1-amine
PubChem CID82180258
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name4-(2-methylprop-2-enylsulfanyl)butan-1-amine
SMILESC=C(C)CSCCCCN
InChIInChI=1S/C8H17NS/c1-8(2)7-10-6-4-3-5-9/h1,3-7,9H2,2H3
InChIKeyYTJDVAQVGNWRIK-UHFFFAOYSA-N
XLogP2.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-methylprop-2-enylsulfanyl)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 4-(2-methylprop-2-enylsulfanyl)butan-1-amine?
The IUPAC name of 4-(2-methylprop-2-enylsulfanyl)butan-1-amine (CID 82180258) is 4-(2-methylprop-2-enylsulfanyl)butan-1-amine.
What is the SMILES notation for 4-(2-methylprop-2-enylsulfanyl)butan-1-amine?
The canonical SMILES for 4-(2-methylprop-2-enylsulfanyl)butan-1-amine is C=C(C)CSCCCCN.
What is the InChIKey of 4-(2-methylprop-2-enylsulfanyl)butan-1-amine?
The InChIKey is YTJDVAQVGNWRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-8(2)7-10-6-4-3-5-9/h1,3-7,9H2,2H3.
What are the key properties of 4-(2-methylprop-2-enylsulfanyl)butan-1-amine?
4-(2-methylprop-2-enylsulfanyl)butan-1-amine has a molecular weight of 159.30 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enylsulfanyl)butan-1-amine is sourced from PubChem (CID 82180258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).