3-(4-chlorocyclobut-2-en-1-yl)sulfanylpropan-1-amine

C7H12ClNS — CID 58684256

IUPAC3-(4-chlorocyclobut-2-en-1-yl)sulfanylpropan-1-amine
SMILESNCCCSC1C=CC1Cl
InChIInChI=1S/C7H12ClNS/c8-6-2-3-7(6)10-5-1-4-9/h2-3,6-7H,1,4-5,9H2
InChIKeyOMSKRXCAWIHTKW-UHFFFAOYSA-N
MW177.70 g/mol
LogP1.61
Rot. Bonds4

About 3-(4-chlorocyclobut-2-en-1-yl)sulfanylpropan-1-amine

3-(4-chlorocyclobut-2-en-1-yl)sulfanylpropan-1-amine (PubChem CID 58684256) has the molecular formula C7H12ClNS and a molecular weight of 177.70 g/mol. Its IUPAC name is 3-(4-chlorocyclobut-2-en-1-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound Name3-(4-chlorocyclobut-2-en-1-yl)sulfanylpropan-1-amine
PubChem CID58684256
Molecular FormulaC7H12ClNS
Molecular Weight177.70 g/mol
Exact Mass177.04
IUPAC Name3-(4-chlorocyclobut-2-en-1-yl)sulfanylpropan-1-amine
SMILESNCCCSC1C=CC1Cl
InChIInChI=1S/C7H12ClNS/c8-6-2-3-7(6)10-5-1-4-9/h2-3,6-7H,1,4-5,9H2
InChIKeyOMSKRXCAWIHTKW-UHFFFAOYSA-N
XLogP1.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.70
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
2-(4-Chlorocyclobut-2-en-1-yl)sulfinylethanamine
CID 58684502
3-(4-Chlorocyclobut-2-en-1-yl)sulfinylpropan-1-amine
CID 58684545
2-(4-Chlorocyclobut-2-en-1-yl)sulfanylethanamine
CID 58684664
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 3-(4-chlorocyclobut-2-en-1-yl)sulfanylpropan-1-amine?
The IUPAC name of 3-(4-chlorocyclobut-2-en-1-yl)sulfanylpropan-1-amine (CID 58684256) is 3-(4-chlorocyclobut-2-en-1-yl)sulfanylpropan-1-amine.
What is the SMILES notation for 3-(4-chlorocyclobut-2-en-1-yl)sulfanylpropan-1-amine?
The canonical SMILES for 3-(4-chlorocyclobut-2-en-1-yl)sulfanylpropan-1-amine is NCCCSC1C=CC1Cl.
What is the InChIKey of 3-(4-chlorocyclobut-2-en-1-yl)sulfanylpropan-1-amine?
The InChIKey is OMSKRXCAWIHTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNS/c8-6-2-3-7(6)10-5-1-4-9/h2-3,6-7H,1,4-5,9H2.
What are the key properties of 3-(4-chlorocyclobut-2-en-1-yl)sulfanylpropan-1-amine?
3-(4-chlorocyclobut-2-en-1-yl)sulfanylpropan-1-amine has a molecular weight of 177.70 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorocyclobut-2-en-1-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 58684256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).