3-cyclobut-2-en-1-ylsulfanylpropan-1-amine

C7H13NS — CID 58684827

IUPAC3-cyclobut-2-en-1-ylsulfanylpropan-1-amine
SMILESNCCCSC1C=CC1
InChIInChI=1S/C7H13NS/c8-5-2-6-9-7-3-1-4-7/h1,3,7H,2,4-6,8H2
InChIKeyDXPXXCPSFZYDGH-UHFFFAOYSA-N
MW143.25 g/mol
LogP1.40
Rot. Bonds4

About 3-cyclobut-2-en-1-ylsulfanylpropan-1-amine

3-cyclobut-2-en-1-ylsulfanylpropan-1-amine (PubChem CID 58684827) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 3-cyclobut-2-en-1-ylsulfanylpropan-1-amine.

Molecular Properties

Compound Name3-cyclobut-2-en-1-ylsulfanylpropan-1-amine
PubChem CID58684827
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name3-cyclobut-2-en-1-ylsulfanylpropan-1-amine
SMILESNCCCSC1C=CC1
InChIInChI=1S/C7H13NS/c8-5-2-6-9-7-3-1-4-7/h1,3,7H,2,4-6,8H2
InChIKeyDXPXXCPSFZYDGH-UHFFFAOYSA-N
XLogP1.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Prop-2-en-1-ylsulfanyl)ethan-1-amine
CID 20495465
3-Prop-2-enylsulfanylpropan-1-amine
CID 20339959
2-[(E)-but-2-enyl]sulfanylethanamine
CID 24693964
2-But-2-enylsulfanylethanamine
CID 54209603
2-But-3-en-2-ylsulfanylethanamine
CID 58684069
3-But-3-en-2-ylsulfanylpropan-1-amine
CID 58684172
3-(4-Chlorocyclobut-2-en-1-yl)sulfanylpropan-1-amine
CID 58684256
2-[(E)-pent-3-enyl]sulfanylethanamine
CID 58684285
3-Cyclobut-2-en-1-ylsulfinylpropan-1-amine
CID 58684311
3-But-3-enylsulfinylpropan-1-amine
CID 58684424
2-[(E)-pent-3-en-2-yl]sulfanylethanamine
CID 58684441
2-Cyclopent-2-en-1-ylsulfanylethanamine
CID 58684537

Frequently Asked Questions

What is the IUPAC name of 3-cyclobut-2-en-1-ylsulfanylpropan-1-amine?
The IUPAC name of 3-cyclobut-2-en-1-ylsulfanylpropan-1-amine (CID 58684827) is 3-cyclobut-2-en-1-ylsulfanylpropan-1-amine.
What is the SMILES notation for 3-cyclobut-2-en-1-ylsulfanylpropan-1-amine?
The canonical SMILES for 3-cyclobut-2-en-1-ylsulfanylpropan-1-amine is NCCCSC1C=CC1.
What is the InChIKey of 3-cyclobut-2-en-1-ylsulfanylpropan-1-amine?
The InChIKey is DXPXXCPSFZYDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c8-5-2-6-9-7-3-1-4-7/h1,3,7H,2,4-6,8H2.
What are the key properties of 3-cyclobut-2-en-1-ylsulfanylpropan-1-amine?
3-cyclobut-2-en-1-ylsulfanylpropan-1-amine has a molecular weight of 143.25 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobut-2-en-1-ylsulfanylpropan-1-amine is sourced from PubChem (CID 58684827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).