(1R,2S)-2-methyl-1-propan-2-ylsulfanylbut-3-en-1-amine

C8H17NS — CID 130270341

IUPAC(1R,2S)-2-methyl-1-propan-2-ylsulfanylbut-3-en-1-amine
SMILESC=C[C@H](C)[C@H](N)SC(C)C
InChIInChI=1S/C8H17NS/c1-5-7(4)8(9)10-6(2)3/h5-8H,1,9H2,2-4H3/t7-,8+/m0/s1
InChIKeyRATHQTPEQSZUMU-JGVFFNPUSA-N
MW159.30 g/mol
LogP2.23
Rot. Bonds4

About (1R,2S)-2-methyl-1-propan-2-ylsulfanylbut-3-en-1-amine

(1R,2S)-2-methyl-1-propan-2-ylsulfanylbut-3-en-1-amine (PubChem CID 130270341) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is (1R,2S)-2-methyl-1-propan-2-ylsulfanylbut-3-en-1-amine.

Molecular Properties

Compound Name(1R,2S)-2-methyl-1-propan-2-ylsulfanylbut-3-en-1-amine
PubChem CID130270341
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name(1R,2S)-2-methyl-1-propan-2-ylsulfanylbut-3-en-1-amine
SMILESC=C[C@H](C)[C@H](N)SC(C)C
InChIInChI=1S/C8H17NS/c1-5-7(4)8(9)10-6(2)3/h5-8H,1,9H2,2-4H3/t7-,8+/m0/s1
InChIKeyRATHQTPEQSZUMU-JGVFFNPUSA-N
XLogP2.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S)-2-methyl-1-propan-2-ylsulfanylbut-3-en-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 (1R,2S)-2-methyl-1-propan-2-ylsulfanylbut-3-en-1-amine?
The IUPAC name of (1R,2S)-2-methyl-1-propan-2-ylsulfanylbut-3-en-1-amine (CID 130270341) is (1R,2S)-2-methyl-1-propan-2-ylsulfanylbut-3-en-1-amine.
What is the SMILES notation for (1R,2S)-2-methyl-1-propan-2-ylsulfanylbut-3-en-1-amine?
The canonical SMILES for (1R,2S)-2-methyl-1-propan-2-ylsulfanylbut-3-en-1-amine is C=C[C@H](C)[C@H](N)SC(C)C.
What is the InChIKey of (1R,2S)-2-methyl-1-propan-2-ylsulfanylbut-3-en-1-amine?
The InChIKey is RATHQTPEQSZUMU-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H17NS/c1-5-7(4)8(9)10-6(2)3/h5-8H,1,9H2,2-4H3/t7-,8+/m0/s1.
What are the key properties of (1R,2S)-2-methyl-1-propan-2-ylsulfanylbut-3-en-1-amine?
(1R,2S)-2-methyl-1-propan-2-ylsulfanylbut-3-en-1-amine has a molecular weight of 159.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-methyl-1-propan-2-ylsulfanylbut-3-en-1-amine is sourced from PubChem (CID 130270341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).