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

C7H14ClNS — CID 106437777

IUPAC3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine
SMILESCSCCNCC(C)=CCl
InChIInChI=1S/C7H14ClNS/c1-7(5-8)6-9-3-4-10-2/h5,9H,3-4,6H2,1-2H3
InChIKeyZBCSPPSRSWVOSF-UHFFFAOYSA-N
MW179.72 g/mol
LogP2.08
Rot. Bonds5

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

3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine (PubChem CID 106437777) has the molecular formula C7H14ClNS and a molecular weight of 179.72 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine
PubChem CID106437777
Molecular FormulaC7H14ClNS
Molecular Weight179.72 g/mol
Exact Mass179.05
IUPAC Name3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine
SMILESCSCCNCC(C)=CCl
InChIInChI=1S/C7H14ClNS/c1-7(5-8)6-9-3-4-10-2/h5,9H,3-4,6H2,1-2H3
InChIKeyZBCSPPSRSWVOSF-UHFFFAOYSA-N
XLogP2.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.72
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 106437778
N-(3-chloro-2-methylprop-2-enyl)-3-methylsulfanylbutan-1-amine
CID 106438114
(E)-2-methyl-N-(2-methylsulfanylethyl)-3-phenylprop-2-en-1-amine;hydrochloride
CID 115605448
N-(3-chloro-2-methylprop-2-enyl)-N',N'-dimethylpropane-1,3-diamine
CID 106437388
3-[(3-chloro-2-methylprop-2-enyl)amino]propanamide
CID 106437480
3-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-2-methylprop-2-en-1-amine
CID 106438286
3-chloro-2-methyl-N-[2-(4-methylcyclohexyl)ethyl]prop-2-en-1-amine
CID 106437789
N-(3-chloro-2-methylprop-2-enyl)-1-methylsulfanylbutan-2-amine
CID 106438115
2-[(2-methylsulfanylethylamino)methyl]prop-2-enoic acid
CID 103251014
2-chloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 63966036
(E)-2-methyl-N-(3-methylsulfanylpropyl)-3-phenylprop-2-en-1-amine
CID 115639100
(E)-3-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 106437319

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine?
The IUPAC name of 3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine (CID 106437777) is 3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine.
What is the SMILES notation for 3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine?
The canonical SMILES for 3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine is CSCCNCC(C)=CCl.
What is the InChIKey of 3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine?
The InChIKey is ZBCSPPSRSWVOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNS/c1-7(5-8)6-9-3-4-10-2/h5,9H,3-4,6H2,1-2H3.
What are the key properties of 3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine?
3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine has a molecular weight of 179.72 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine is sourced from PubChem (CID 106437777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).