2-cyclobut-2-en-1-ylsulfanylethanamine

C6H11NS — CID 58685129

IUPAC2-cyclobut-2-en-1-ylsulfanylethanamine
SMILESNCCSC1C=CC1
InChIInChI=1S/C6H11NS/c7-4-5-8-6-2-1-3-6/h1-2,6H,3-5,7H2
InChIKeyZJNKRMQZAUPYGZ-UHFFFAOYSA-N
MW129.23 g/mol
LogP1.01
Rot. Bonds3

About 2-cyclobut-2-en-1-ylsulfanylethanamine

2-cyclobut-2-en-1-ylsulfanylethanamine (PubChem CID 58685129) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 2-cyclobut-2-en-1-ylsulfanylethanamine.

Molecular Properties

Compound Name2-cyclobut-2-en-1-ylsulfanylethanamine
PubChem CID58685129
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name2-cyclobut-2-en-1-ylsulfanylethanamine
SMILESNCCSC1C=CC1
InChIInChI=1S/C6H11NS/c7-4-5-8-6-2-1-3-6/h1-2,6H,3-5,7H2
InChIKeyZJNKRMQZAUPYGZ-UHFFFAOYSA-N
XLogP1.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 51.01
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-(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 2-cyclobut-2-en-1-ylsulfanylethanamine?
The IUPAC name of 2-cyclobut-2-en-1-ylsulfanylethanamine (CID 58685129) is 2-cyclobut-2-en-1-ylsulfanylethanamine.
What is the SMILES notation for 2-cyclobut-2-en-1-ylsulfanylethanamine?
The canonical SMILES for 2-cyclobut-2-en-1-ylsulfanylethanamine is NCCSC1C=CC1.
What is the InChIKey of 2-cyclobut-2-en-1-ylsulfanylethanamine?
The InChIKey is ZJNKRMQZAUPYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c7-4-5-8-6-2-1-3-6/h1-2,6H,3-5,7H2.
What are the key properties of 2-cyclobut-2-en-1-ylsulfanylethanamine?
2-cyclobut-2-en-1-ylsulfanylethanamine has a molecular weight of 129.23 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobut-2-en-1-ylsulfanylethanamine is sourced from PubChem (CID 58685129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).