2-(4-chlorocyclobut-2-en-1-yl)sulfanylethanamine

C6H10ClNS — CID 58684664

IUPAC2-(4-chlorocyclobut-2-en-1-yl)sulfanylethanamine
SMILESNCCSC1C=CC1Cl
InChIInChI=1S/C6H10ClNS/c7-5-1-2-6(5)9-4-3-8/h1-2,5-6H,3-4,8H2
InChIKeyVAMAJUQPTQYJPT-UHFFFAOYSA-N
MW163.67 g/mol
LogP1.22
Rot. Bonds3

About 2-(4-chlorocyclobut-2-en-1-yl)sulfanylethanamine

2-(4-chlorocyclobut-2-en-1-yl)sulfanylethanamine (PubChem CID 58684664) has the molecular formula C6H10ClNS and a molecular weight of 163.67 g/mol. Its IUPAC name is 2-(4-chlorocyclobut-2-en-1-yl)sulfanylethanamine.

Molecular Properties

Compound Name2-(4-chlorocyclobut-2-en-1-yl)sulfanylethanamine
PubChem CID58684664
Molecular FormulaC6H10ClNS
Molecular Weight163.67 g/mol
Exact Mass163.02
IUPAC Name2-(4-chlorocyclobut-2-en-1-yl)sulfanylethanamine
SMILESNCCSC1C=CC1Cl
InChIInChI=1S/C6H10ClNS/c7-5-1-2-6(5)9-4-3-8/h1-2,5-6H,3-4,8H2
InChIKeyVAMAJUQPTQYJPT-UHFFFAOYSA-N
XLogP1.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.67
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-3-chloroprop-2-enyl]sulfanylethanamine
CID 24704936
3-[(Z)-3-chloroprop-2-enyl]sulfanylpropan-1-amine
CID 58684080
2-[(Z)-3-chloroprop-2-enyl]sulfanylethanamine
CID 58684116
2-(4-Chlorocyclobut-2-en-1-yl)sulfonylethanamine
CID 58684185
3-[(E)-3-chloroprop-2-enyl]sulfanylpropan-1-amine
CID 58684227
3-(4-Chlorocyclobut-2-en-1-yl)sulfanylpropan-1-amine
CID 58684256
2-(4-Chlorocyclobut-2-en-1-yl)sulfinylethanamine
CID 58684502
3-(4-Chlorocyclobut-2-en-1-yl)sulfinylpropan-1-amine
CID 58684545
3-(4-Chlorocyclobut-2-en-1-yl)sulfonylpropan-1-amine
CID 58684816
3-Cyclobut-2-en-1-ylsulfanylpropan-1-amine
CID 58684827
2-Cyclobut-2-en-1-ylsulfanylethanamine
CID 58685129
3-(3-Chloroprop-2-enylsulfanyl)propan-1-amine
CID 72390928

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorocyclobut-2-en-1-yl)sulfanylethanamine?
The IUPAC name of 2-(4-chlorocyclobut-2-en-1-yl)sulfanylethanamine (CID 58684664) is 2-(4-chlorocyclobut-2-en-1-yl)sulfanylethanamine.
What is the SMILES notation for 2-(4-chlorocyclobut-2-en-1-yl)sulfanylethanamine?
The canonical SMILES for 2-(4-chlorocyclobut-2-en-1-yl)sulfanylethanamine is NCCSC1C=CC1Cl.
What is the InChIKey of 2-(4-chlorocyclobut-2-en-1-yl)sulfanylethanamine?
The InChIKey is VAMAJUQPTQYJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNS/c7-5-1-2-6(5)9-4-3-8/h1-2,5-6H,3-4,8H2.
What are the key properties of 2-(4-chlorocyclobut-2-en-1-yl)sulfanylethanamine?
2-(4-chlorocyclobut-2-en-1-yl)sulfanylethanamine has a molecular weight of 163.67 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorocyclobut-2-en-1-yl)sulfanylethanamine is sourced from PubChem (CID 58684664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).