5-amino-1-methylsulfanylhexan-3-one

C7H15NOS — CID 58350535

IUPAC5-amino-1-methylsulfanylhexan-3-one
SMILESCSCCC(=O)CC(C)N
InChIInChI=1S/C7H15NOS/c1-6(8)5-7(9)3-4-10-2/h6H,3-5,8H2,1-2H3
InChIKeyLYYGHGKMPBSYPS-UHFFFAOYSA-N
MW161.27 g/mol
LogP1.05
Rot. Bonds5

About 5-amino-1-methylsulfanylhexan-3-one

5-amino-1-methylsulfanylhexan-3-one (PubChem CID 58350535) has the molecular formula C7H15NOS and a molecular weight of 161.27 g/mol. Its IUPAC name is 5-amino-1-methylsulfanylhexan-3-one.

Molecular Properties

Compound Name5-amino-1-methylsulfanylhexan-3-one
PubChem CID58350535
Molecular FormulaC7H15NOS
Molecular Weight161.27 g/mol
Exact Mass161.09
IUPAC Name5-amino-1-methylsulfanylhexan-3-one
SMILESCSCCC(=O)CC(C)N
InChIInChI=1S/C7H15NOS/c1-6(8)5-7(9)3-4-10-2/h6H,3-5,8H2,1-2H3
InChIKeyLYYGHGKMPBSYPS-UHFFFAOYSA-N
XLogP1.05
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-methylsulfanylhexan-3-one?
The IUPAC name of 5-amino-1-methylsulfanylhexan-3-one (CID 58350535) is 5-amino-1-methylsulfanylhexan-3-one.
What is the SMILES notation for 5-amino-1-methylsulfanylhexan-3-one?
The canonical SMILES for 5-amino-1-methylsulfanylhexan-3-one is CSCCC(=O)CC(C)N.
What is the InChIKey of 5-amino-1-methylsulfanylhexan-3-one?
The InChIKey is LYYGHGKMPBSYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS/c1-6(8)5-7(9)3-4-10-2/h6H,3-5,8H2,1-2H3.
What are the key properties of 5-amino-1-methylsulfanylhexan-3-one?
5-amino-1-methylsulfanylhexan-3-one has a molecular weight of 161.27 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-methylsulfanylhexan-3-one is sourced from PubChem (CID 58350535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).