4-methylsulfinylbutan-1-amine

C5H13NOS — CID 12981639

IUPAC4-methylsulfinylbutan-1-amine
SMILESCS(=O)CCCCN
InChIInChI=1S/C5H13NOS/c1-8(7)5-3-2-4-6/h2-6H2,1H3
InChIKeyFRRCFKLOPJSLMF-UHFFFAOYSA-N
MW135.23 g/mol
LogP0.10
Rot. Bonds4

About 4-methylsulfinylbutan-1-amine

4-methylsulfinylbutan-1-amine (PubChem CID 12981639) has the molecular formula C5H13NOS and a molecular weight of 135.23 g/mol. Its IUPAC name is 4-methylsulfinylbutan-1-amine.

Molecular Properties

Compound Name4-methylsulfinylbutan-1-amine
PubChem CID12981639
Molecular FormulaC5H13NOS
Molecular Weight135.23 g/mol
Exact Mass135.07
IUPAC Name4-methylsulfinylbutan-1-amine
SMILESCS(=O)CCCCN
InChIInChI=1S/C5H13NOS/c1-8(7)5-3-2-4-6/h2-6H2,1H3
InChIKeyFRRCFKLOPJSLMF-UHFFFAOYSA-N
XLogP0.10
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.23
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfinylbutan-1-amine?
The IUPAC name of 4-methylsulfinylbutan-1-amine (CID 12981639) is 4-methylsulfinylbutan-1-amine.
What is the SMILES notation for 4-methylsulfinylbutan-1-amine?
The canonical SMILES for 4-methylsulfinylbutan-1-amine is CS(=O)CCCCN.
What is the InChIKey of 4-methylsulfinylbutan-1-amine?
The InChIKey is FRRCFKLOPJSLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NOS/c1-8(7)5-3-2-4-6/h2-6H2,1H3.
What are the key properties of 4-methylsulfinylbutan-1-amine?
4-methylsulfinylbutan-1-amine has a molecular weight of 135.23 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfinylbutan-1-amine is sourced from PubChem (CID 12981639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).