(1Z)-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine

C8H15NS — CID 126660905

IUPAC(1Z)-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine
SMILESC=C(/C=C\NC(C)C)SC
InChIInChI=1S/C8H15NS/c1-7(2)9-6-5-8(3)10-4/h5-7,9H,3H2,1-2,4H3/b6-5-
InChIKeyJOXVNUVPYNVNHL-WAYWQWQTSA-N
MW157.28 g/mol
LogP2.37
Rot. Bonds4

About (1Z)-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine

(1Z)-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine (PubChem CID 126660905) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is (1Z)-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z)-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine
PubChem CID126660905
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name(1Z)-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine
SMILESC=C(/C=C\NC(C)C)SC
InChIInChI=1S/C8H15NS/c1-7(2)9-6-5-8(3)10-4/h5-7,9H,3H2,1-2,4H3/b6-5-
InChIKeyJOXVNUVPYNVNHL-WAYWQWQTSA-N
XLogP2.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1Z)-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-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 (1Z)-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine?
The IUPAC name of (1Z)-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine (CID 126660905) is (1Z)-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine.
What is the SMILES notation for (1Z)-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine?
The canonical SMILES for (1Z)-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine is C=C(/C=C\NC(C)C)SC.
What is the InChIKey of (1Z)-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine?
The InChIKey is JOXVNUVPYNVNHL-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H15NS/c1-7(2)9-6-5-8(3)10-4/h5-7,9H,3H2,1-2,4H3/b6-5-.
What are the key properties of (1Z)-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine?
(1Z)-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine has a molecular weight of 157.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-methylsulfanyl-N-propan-2-ylbuta-1,3-dien-1-amine is sourced from PubChem (CID 126660905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).