(E)-3-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine

C6H12ClNS — CID 107899956

IUPAC(E)-3-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine
SMILESCSCCNC/C=C/Cl
InChIInChI=1S/C6H12ClNS/c1-9-6-5-8-4-2-3-7/h2-3,8H,4-6H2,1H3/b3-2+
InChIKeyUPUVFDODBUDIQN-NSCUHMNNSA-N
MW165.69 g/mol
LogP1.69
Rot. Bonds5

About (E)-3-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine

(E)-3-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine (PubChem CID 107899956) has the molecular formula C6H12ClNS and a molecular weight of 165.69 g/mol. Its IUPAC name is (E)-3-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine
PubChem CID107899956
Molecular FormulaC6H12ClNS
Molecular Weight165.69 g/mol
Exact Mass165.04
IUPAC Name(E)-3-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine
SMILESCSCCNC/C=C/Cl
InChIInChI=1S/C6H12ClNS/c1-9-6-5-8-4-2-3-7/h2-3,8H,4-6H2,1H3/b3-2+
InChIKeyUPUVFDODBUDIQN-NSCUHMNNSA-N
XLogP1.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.69
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-chloro-N-(2-methylsulfanylethyl)prop-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

(E)-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine
CID 106429263
(E)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 106429282
N-(2-ethylsulfanylethyl)prop-2-en-1-amine
CID 62576296
N-[2-(2-chloroethylsulfanyl)ethyl]-3-methylbut-2-en-1-amine
CID 89201405
N-ethyl-3-methylsulfanylprop-2-en-1-amine
CID 91016985
3-ethylsulfanyl-N-methylprop-2-en-1-amine
CID 123873113
(Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine
CID 146299872
(Z)-N-methyl-3-propan-2-ylsulfanylprop-2-en-1-amine
CID 170056119
2-methylsulfanyl-N-prop-2-enylprop-2-en-1-amine
CID 11819175
(Z)-3-methylsulfanyl-N-prop-2-enylprop-2-en-1-amine
CID 14398044
N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 60685739
2-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 60695410

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine (CID 107899956) is (E)-3-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine is CSCCNC/C=C/Cl.
What is the InChIKey of (E)-3-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine?
The InChIKey is UPUVFDODBUDIQN-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H12ClNS/c1-9-6-5-8-4-2-3-7/h2-3,8H,4-6H2,1H3/b3-2+.
What are the key properties of (E)-3-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine?
(E)-3-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine has a molecular weight of 165.69 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine is sourced from PubChem (CID 107899956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).