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

C9H14ClNS — CID 106438377

IUPAC3-chloro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
SMILESC#CCSCCNCC(C)=CCl
InChIInChI=1S/C9H14ClNS/c1-3-5-12-6-4-11-8-9(2)7-10/h1,7,11H,4-6,8H2,2H3
InChIKeyUMQZVQBNGTZNKA-UHFFFAOYSA-N
MW203.74 g/mol
LogP2.09
Rot. Bonds6

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

3-chloro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine (PubChem CID 106438377) has the molecular formula C9H14ClNS and a molecular weight of 203.74 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
PubChem CID106438377
Molecular FormulaC9H14ClNS
Molecular Weight203.74 g/mol
Exact Mass203.05
IUPAC Name3-chloro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
SMILESC#CCSCCNCC(C)=CCl
InChIInChI=1S/C9H14ClNS/c1-3-5-12-6-4-11-8-9(2)7-10/h1,7,11H,4-6,8H2,2H3
InChIKeyUMQZVQBNGTZNKA-UHFFFAOYSA-N
XLogP2.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.74
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chloroethylsulfanyl)ethyl]-3-methylbut-2-en-1-amine
CID 89201405
(E)-2,3-dichloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
CID 106428542
2-methyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
CID 106428570
(E)-4-chloro-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine
CID 106428580
(E)-3-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
CID 106428630
2-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
CID 106428984
3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 106437777
3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 106437778
3-Chloro-2-methyl-N-[2-methyl-3-(methylsulfanyl)propyl]prop-2-en-1-amine
CID 106437779
3-chloro-2-methyl-N-(2-methylsulfanylpropyl)prop-2-en-1-amine
CID 106438078
3-chloro-2-methyl-N-(2-methyl-2-methylsulfanylpropyl)prop-2-en-1-amine
CID 106438092
3-chloro-2-methyl-N-(4-methylsulfanylbutyl)prop-2-en-1-amine
CID 106438105

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
The IUPAC name of 3-chloro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine (CID 106438377) is 3-chloro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine.
What is the SMILES notation for 3-chloro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
The canonical SMILES for 3-chloro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine is C#CCSCCNCC(C)=CCl.
What is the InChIKey of 3-chloro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
The InChIKey is UMQZVQBNGTZNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNS/c1-3-5-12-6-4-11-8-9(2)7-10/h1,7,11H,4-6,8H2,2H3.
What are the key properties of 3-chloro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
3-chloro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine has a molecular weight of 203.74 g/mol, XLogP of 2.09, 6 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-prop-2-ynylsulfanylethyl)prop-2-en-1-amine is sourced from PubChem (CID 106438377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).