N-(hydroxy-dimethyl-oxo-λ6-sulfanyl)pentan-3-amine

C7H19NO2S — CID 123275885

IUPACN-(hydroxy-dimethyl-oxo-λ6-sulfanyl)pentan-3-amine
SMILESCCC(CC)NS(C)(C)(=O)O
InChIInChI=1S/C7H19NO2S/c1-5-7(6-2)8-11(3,4,9)10/h7H,5-6H2,1-4H3,(H2,8,9,10)
InChIKeyHASVHLPVNJLOTR-UHFFFAOYSA-N
MW181.30 g/mol
LogP1.23
Rot. Bonds4

About N-(hydroxy-dimethyl-oxo-λ6-sulfanyl)pentan-3-amine

N-(hydroxy-dimethyl-oxo-λ6-sulfanyl)pentan-3-amine (PubChem CID 123275885) has the molecular formula C7H19NO2S and a molecular weight of 181.30 g/mol. Its IUPAC name is N-(hydroxy-dimethyl-oxo-λ6-sulfanyl)pentan-3-amine.

Molecular Properties

Compound NameN-(hydroxy-dimethyl-oxo-λ6-sulfanyl)pentan-3-amine
PubChem CID123275885
Molecular FormulaC7H19NO2S
Molecular Weight181.30 g/mol
Exact Mass181.11
IUPAC NameN-(hydroxy-dimethyl-oxo-λ6-sulfanyl)pentan-3-amine
SMILESCCC(CC)NS(C)(C)(=O)O
InChIInChI=1S/C7H19NO2S/c1-5-7(6-2)8-11(3,4,9)10/h7H,5-6H2,1-4H3,(H2,8,9,10)
InChIKeyHASVHLPVNJLOTR-UHFFFAOYSA-N
XLogP1.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(hydroxy-dimethyl-oxo-λ6-sulfanyl)pentan-3-amine?
The IUPAC name of N-(hydroxy-dimethyl-oxo-λ6-sulfanyl)pentan-3-amine (CID 123275885) is N-(hydroxy-dimethyl-oxo-λ6-sulfanyl)pentan-3-amine.
What is the SMILES notation for N-(hydroxy-dimethyl-oxo-λ6-sulfanyl)pentan-3-amine?
The canonical SMILES for N-(hydroxy-dimethyl-oxo-λ6-sulfanyl)pentan-3-amine is CCC(CC)NS(C)(C)(=O)O.
What is the InChIKey of N-(hydroxy-dimethyl-oxo-λ6-sulfanyl)pentan-3-amine?
The InChIKey is HASVHLPVNJLOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H19NO2S/c1-5-7(6-2)8-11(3,4,9)10/h7H,5-6H2,1-4H3,(H2,8,9,10).
What are the key properties of N-(hydroxy-dimethyl-oxo-λ6-sulfanyl)pentan-3-amine?
N-(hydroxy-dimethyl-oxo-λ6-sulfanyl)pentan-3-amine has a molecular weight of 181.30 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(hydroxy-dimethyl-oxo-λ6-sulfanyl)pentan-3-amine is sourced from PubChem (CID 123275885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).