(E)-3-(chloromethylsulfanyl)-N-methylbut-1-en-1-amine

C6H12ClNS — CID 129200461

IUPAC(E)-3-(chloromethylsulfanyl)-N-methylbut-1-en-1-amine
SMILESCN/C=C/C(C)SCCl
InChIInChI=1S/C6H12ClNS/c1-6(9-5-7)3-4-8-2/h3-4,6,8H,5H2,1-2H3/b4-3+
InChIKeyCWNOVSZHNFUUTM-ONEGZZNKSA-N
MW165.69 g/mol
LogP2.04
Rot. Bonds4

About (E)-3-(chloromethylsulfanyl)-N-methylbut-1-en-1-amine

(E)-3-(chloromethylsulfanyl)-N-methylbut-1-en-1-amine (PubChem CID 129200461) has the molecular formula C6H12ClNS and a molecular weight of 165.69 g/mol. Its IUPAC name is (E)-3-(chloromethylsulfanyl)-N-methylbut-1-en-1-amine.

Molecular Properties

Compound Name(E)-3-(chloromethylsulfanyl)-N-methylbut-1-en-1-amine
PubChem CID129200461
Molecular FormulaC6H12ClNS
Molecular Weight165.69 g/mol
Exact Mass165.04
IUPAC Name(E)-3-(chloromethylsulfanyl)-N-methylbut-1-en-1-amine
SMILESCN/C=C/C(C)SCCl
InChIInChI=1S/C6H12ClNS/c1-6(9-5-7)3-4-8-2/h3-4,6,8H,5H2,1-2H3/b4-3+
InChIKeyCWNOVSZHNFUUTM-ONEGZZNKSA-N
XLogP2.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.69
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(chloromethylsulfanyl)-N-methylbut-1-en-1-amine?
The IUPAC name of (E)-3-(chloromethylsulfanyl)-N-methylbut-1-en-1-amine (CID 129200461) is (E)-3-(chloromethylsulfanyl)-N-methylbut-1-en-1-amine.
What is the SMILES notation for (E)-3-(chloromethylsulfanyl)-N-methylbut-1-en-1-amine?
The canonical SMILES for (E)-3-(chloromethylsulfanyl)-N-methylbut-1-en-1-amine is CN/C=C/C(C)SCCl.
What is the InChIKey of (E)-3-(chloromethylsulfanyl)-N-methylbut-1-en-1-amine?
The InChIKey is CWNOVSZHNFUUTM-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H12ClNS/c1-6(9-5-7)3-4-8-2/h3-4,6,8H,5H2,1-2H3/b4-3+.
What are the key properties of (E)-3-(chloromethylsulfanyl)-N-methylbut-1-en-1-amine?
(E)-3-(chloromethylsulfanyl)-N-methylbut-1-en-1-amine has a molecular weight of 165.69 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(chloromethylsulfanyl)-N-methylbut-1-en-1-amine is sourced from PubChem (CID 129200461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).