(E)-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine

C9H17NS — CID 106427398

IUPAC(E)-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine
SMILESC=CCSCCNC/C=C/C
InChIInChI=1S/C9H17NS/c1-3-5-6-10-7-9-11-8-4-2/h3-5,10H,2,6-9H2,1H3/b5-3+
InChIKeyOBYLQKRSQBQBIY-HWKANZROSA-N
MW171.31 g/mol
LogP2.07
Rot. Bonds7

About (E)-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine

(E)-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine (PubChem CID 106427398) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is (E)-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine
PubChem CID106427398
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name(E)-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine
SMILESC=CCSCCNC/C=C/C
InChIInChI=1S/C9H17NS/c1-3-5-6-10-7-9-11-8-4-2/h3-5,10H,2,6-9H2,1H3/b5-3+
InChIKeyOBYLQKRSQBQBIY-HWKANZROSA-N
XLogP2.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.07
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 (E)-N-(2-prop-2-enylsulfanylethyl)but-2-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

Related Compounds

Tetrahydro-1,4-thiazepine
CID 58044730
3-fluoro-N-(2-prop-2-enylsulfanylethyl)propan-1-amine
CID 106427514
N-[2-(2-trimethylsilylethylsulfanyl)ethyl]prop-2-en-1-amine
CID 15590159
2-methylsulfanyl-2,5-dihydro-1H-pyrrole
CID 58653710
N-(2-ethylsulfanylethyl)-3-methylbut-2-en-1-amine
CID 60061027
N-(2-ethylsulfanylethyl)-2-methylprop-2-en-1-amine
CID 60061029
N-(2-ethylsulfanylethyl)prop-2-en-1-amine
CID 62576296
4-(Ethylsulfanyl)but-2-en-1-amine
CID 66044146
(E)-4-propan-2-ylsulfanylbut-2-en-1-amine
CID 66045589
(6Z)-2,3-dimethyl-3,4,5,8-tetrahydro-2H-1,4-thiazocine
CID 68318458
(6Z)-3,4,5,8-tetrahydro-2H-1,4-thiazocine
CID 68602709
3,4,5,8-tetrahydro-2H-1,4-thiazocine
CID 68602710

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine?
The IUPAC name of (E)-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine (CID 106427398) is (E)-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine.
What is the SMILES notation for (E)-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine?
The canonical SMILES for (E)-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine is C=CCSCCNC/C=C/C.
What is the InChIKey of (E)-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine?
The InChIKey is OBYLQKRSQBQBIY-HWKANZROSA-N. The full InChI is InChI=1S/C9H17NS/c1-3-5-6-10-7-9-11-8-4-2/h3-5,10H,2,6-9H2,1H3/b5-3+.
What are the key properties of (E)-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine?
(E)-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine has a molecular weight of 171.31 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine is sourced from PubChem (CID 106427398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).