2-but-3-enylsulfinylethanamine

C6H13NOS — CID 58684942

IUPAC2-but-3-enylsulfinylethanamine
SMILESC=CCCS(=O)CCN
InChIInChI=1S/C6H13NOS/c1-2-3-5-9(8)6-4-7/h2H,1,3-7H2
InChIKeyMSSVAELXQJSLCO-UHFFFAOYSA-N
MW147.24 g/mol
LogP0.27
Rot. Bonds5

About 2-but-3-enylsulfinylethanamine

2-but-3-enylsulfinylethanamine (PubChem CID 58684942) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is 2-but-3-enylsulfinylethanamine.

Molecular Properties

Compound Name2-but-3-enylsulfinylethanamine
PubChem CID58684942
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC Name2-but-3-enylsulfinylethanamine
SMILESC=CCCS(=O)CCN
InChIInChI=1S/C6H13NOS/c1-2-3-5-9(8)6-4-7/h2H,1,3-7H2
InChIKeyMSSVAELXQJSLCO-UHFFFAOYSA-N
XLogP0.27
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 50.27
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

3-(2-Fluoroprop-2-enylsulfinyl)propan-1-amine
CID 58684458
4-Ethylsulfonylbut-3-en-1-amine
CID 57031269
2-Cyclopent-2-en-1-ylsulfinylethanamine
CID 58684091
2-Cyclobut-2-en-1-ylsulfonylethanamine
CID 58684138
3-But-3-en-2-ylsulfanylpropan-1-amine
CID 58684172
4-Prop-2-enylsulfinylbutan-2-amine
CID 58684301
3-Cyclobut-2-en-1-ylsulfinylpropan-1-amine
CID 58684311
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

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enylsulfinylethanamine?
The IUPAC name of 2-but-3-enylsulfinylethanamine (CID 58684942) is 2-but-3-enylsulfinylethanamine.
What is the SMILES notation for 2-but-3-enylsulfinylethanamine?
The canonical SMILES for 2-but-3-enylsulfinylethanamine is C=CCCS(=O)CCN.
What is the InChIKey of 2-but-3-enylsulfinylethanamine?
The InChIKey is MSSVAELXQJSLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS/c1-2-3-5-9(8)6-4-7/h2H,1,3-7H2.
What are the key properties of 2-but-3-enylsulfinylethanamine?
2-but-3-enylsulfinylethanamine has a molecular weight of 147.24 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enylsulfinylethanamine is sourced from PubChem (CID 58684942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).