3-cyclobut-2-en-1-ylsulfinylpropan-1-amine

C7H13NOS — CID 58684311

IUPAC3-cyclobut-2-en-1-ylsulfinylpropan-1-amine
SMILESNCCCS(=O)C1C=CC1
InChIInChI=1S/C7H13NOS/c8-5-2-6-10(9)7-3-1-4-7/h1,3,7H,2,4-6,8H2
InChIKeyNHRDRGNAQYAUBV-UHFFFAOYSA-N
MW159.25 g/mol
LogP0.41
Rot. Bonds4

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

3-cyclobut-2-en-1-ylsulfinylpropan-1-amine (PubChem CID 58684311) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 3-cyclobut-2-en-1-ylsulfinylpropan-1-amine.

Molecular Properties

Compound Name3-cyclobut-2-en-1-ylsulfinylpropan-1-amine
PubChem CID58684311
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name3-cyclobut-2-en-1-ylsulfinylpropan-1-amine
SMILESNCCCS(=O)C1C=CC1
InChIInChI=1S/C7H13NOS/c8-5-2-6-10(9)7-3-1-4-7/h1,3,7H,2,4-6,8H2
InChIKeyNHRDRGNAQYAUBV-UHFFFAOYSA-N
XLogP0.41
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclopent-2-en-1-ylsulfinylethanamine
CID 58684091
2-Cyclobut-2-en-1-ylsulfonylethanamine
CID 58684138
2-[(E)-but-2-enyl]sulfinylethanamine
CID 58684340
3-Prop-2-enylsulfinylbutan-1-amine
CID 58684374
3-[(E)-but-2-enyl]sulfinylpropan-1-amine
CID 58684397
3-But-3-enylsulfinylpropan-1-amine
CID 58684424
2-Cyclopent-3-en-1-ylsulfinylethanamine
CID 58684426
2-(4-Chlorocyclobut-2-en-1-yl)sulfinylethanamine
CID 58684502
3-Prop-2-enylsulfinylpropan-1-amine
CID 58684512
3-(4-Chlorocyclobut-2-en-1-yl)sulfinylpropan-1-amine
CID 58684545
3-But-3-en-2-ylsulfonylpropan-1-amine
CID 58684589
3-But-3-en-2-ylsulfinylpropan-1-amine
CID 58684703

Frequently Asked Questions

What is the IUPAC name of 3-cyclobut-2-en-1-ylsulfinylpropan-1-amine?
The IUPAC name of 3-cyclobut-2-en-1-ylsulfinylpropan-1-amine (CID 58684311) is 3-cyclobut-2-en-1-ylsulfinylpropan-1-amine.
What is the SMILES notation for 3-cyclobut-2-en-1-ylsulfinylpropan-1-amine?
The canonical SMILES for 3-cyclobut-2-en-1-ylsulfinylpropan-1-amine is NCCCS(=O)C1C=CC1.
What is the InChIKey of 3-cyclobut-2-en-1-ylsulfinylpropan-1-amine?
The InChIKey is NHRDRGNAQYAUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c8-5-2-6-10(9)7-3-1-4-7/h1,3,7H,2,4-6,8H2.
What are the key properties of 3-cyclobut-2-en-1-ylsulfinylpropan-1-amine?
3-cyclobut-2-en-1-ylsulfinylpropan-1-amine has a molecular weight of 159.25 g/mol, XLogP of 0.41, 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-ylsulfinylpropan-1-amine is sourced from PubChem (CID 58684311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).