3-amino-5-methylsulfanylpentan-2-one

C6H13NOS — CID 12572965

IUPAC3-amino-5-methylsulfanylpentan-2-one
SMILESCSCCC(N)C(C)=O
InChIInChI=1S/C6H13NOS/c1-5(8)6(7)3-4-9-2/h6H,3-4,7H2,1-2H3
InChIKeyBGRZYWXCSAHKIM-UHFFFAOYSA-N
MW147.24 g/mol
LogP0.66
Rot. Bonds4

About 3-amino-5-methylsulfanylpentan-2-one

3-amino-5-methylsulfanylpentan-2-one (PubChem CID 12572965) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is 3-amino-5-methylsulfanylpentan-2-one.

Molecular Properties

Compound Name3-amino-5-methylsulfanylpentan-2-one
PubChem CID12572965
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC Name3-amino-5-methylsulfanylpentan-2-one
SMILESCSCCC(N)C(C)=O
InChIInChI=1S/C6H13NOS/c1-5(8)6(7)3-4-9-2/h6H,3-4,7H2,1-2H3
InChIKeyBGRZYWXCSAHKIM-UHFFFAOYSA-N
XLogP0.66
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methylsulfanylpentan-2-one?
The IUPAC name of 3-amino-5-methylsulfanylpentan-2-one (CID 12572965) is 3-amino-5-methylsulfanylpentan-2-one.
What is the SMILES notation for 3-amino-5-methylsulfanylpentan-2-one?
The canonical SMILES for 3-amino-5-methylsulfanylpentan-2-one is CSCCC(N)C(C)=O.
What is the InChIKey of 3-amino-5-methylsulfanylpentan-2-one?
The InChIKey is BGRZYWXCSAHKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS/c1-5(8)6(7)3-4-9-2/h6H,3-4,7H2,1-2H3.
What are the key properties of 3-amino-5-methylsulfanylpentan-2-one?
3-amino-5-methylsulfanylpentan-2-one has a molecular weight of 147.24 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methylsulfanylpentan-2-one is sourced from PubChem (CID 12572965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).