2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine

C6H12ClNS — CID 58684578

IUPAC2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine
SMILESC/C(Cl)=C/CSCCN
InChIInChI=1S/C6H12ClNS/c1-6(7)2-4-9-5-3-8/h2H,3-5,8H2,1H3/b6-2-
InChIKeyGQJBWFGPWIJMIT-KXFIGUGUSA-N
MW165.69 g/mol
LogP1.82
Rot. Bonds4

About 2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine

2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine (PubChem CID 58684578) has the molecular formula C6H12ClNS and a molecular weight of 165.69 g/mol. Its IUPAC name is 2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine
PubChem CID58684578
Molecular FormulaC6H12ClNS
Molecular Weight165.69 g/mol
Exact Mass165.04
IUPAC Name2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine
SMILESC/C(Cl)=C/CSCCN
InChIInChI=1S/C6H12ClNS/c1-6(7)2-4-9-5-3-8/h2H,3-5,8H2,1H3/b6-2-
InChIKeyGQJBWFGPWIJMIT-KXFIGUGUSA-N
XLogP1.82
TPSA26.02 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 ≤ 51.82
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

2-[(E)-but-2-enyl]sulfanylethanamine
CID 24693964
2-(3-Methylbut-2-enylsulfanyl)ethanamine
CID 24700698
2-(2-Chloroprop-2-enylsulfanyl)ethanamine
CID 24702605
2-[(E)-3-chloroprop-2-enyl]sulfanylethanamine
CID 24704936
2-(Prop-2-en-1-ylsulfanyl)ethan-1-amine hydrochloride
CID 47002380
2-But-2-enylsulfanylethanamine
CID 54209603
2-[(Z)-3-chloroprop-2-enyl]sulfanylethanamine
CID 58684116
2-Prop-2-enylsulfanylpropan-1-amine
CID 58684237
3-[(Z)-3-chlorobut-2-enyl]sulfinylpropan-1-amine
CID 58684343
3-(2-Chloroprop-2-enylsulfanyl)propan-1-amine
CID 58684444
3-[(Z)-but-2-enyl]sulfanylpropan-1-amine
CID 58684570
3-[(Z)-3-chlorobut-2-enyl]sulfanylpropan-1-amine
CID 58684665

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine?
The IUPAC name of 2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine (CID 58684578) is 2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine.
What is the SMILES notation for 2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine?
The canonical SMILES for 2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine is C/C(Cl)=C/CSCCN.
What is the InChIKey of 2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine?
The InChIKey is GQJBWFGPWIJMIT-KXFIGUGUSA-N. The full InChI is InChI=1S/C6H12ClNS/c1-6(7)2-4-9-5-3-8/h2H,3-5,8H2,1H3/b6-2-.
What are the key properties of 2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine?
2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine has a molecular weight of 165.69 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine is sourced from PubChem (CID 58684578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).