3-methylsulfanylheptan-2-one

C8H16OS — CID 13275298

IUPAC3-methylsulfanylheptan-2-one
SMILESCCCCC(SC)C(C)=O
InChIInChI=1S/C8H16OS/c1-4-5-6-8(10-3)7(2)9/h8H,4-6H2,1-3H3
InChIKeyHZEAHENEGUCVJX-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.50
Rot. Bonds5

About 3-methylsulfanylheptan-2-one

3-methylsulfanylheptan-2-one (PubChem CID 13275298) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 3-methylsulfanylheptan-2-one.

Molecular Properties

Compound Name3-methylsulfanylheptan-2-one
PubChem CID13275298
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name3-methylsulfanylheptan-2-one
SMILESCCCCC(SC)C(C)=O
InChIInChI=1S/C8H16OS/c1-4-5-6-8(10-3)7(2)9/h8H,4-6H2,1-3H3
InChIKeyHZEAHENEGUCVJX-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylheptan-2-one?
The IUPAC name of 3-methylsulfanylheptan-2-one (CID 13275298) is 3-methylsulfanylheptan-2-one.
What is the SMILES notation for 3-methylsulfanylheptan-2-one?
The canonical SMILES for 3-methylsulfanylheptan-2-one is CCCCC(SC)C(C)=O.
What is the InChIKey of 3-methylsulfanylheptan-2-one?
The InChIKey is HZEAHENEGUCVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-4-5-6-8(10-3)7(2)9/h8H,4-6H2,1-3H3.
What are the key properties of 3-methylsulfanylheptan-2-one?
3-methylsulfanylheptan-2-one has a molecular weight of 160.28 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylheptan-2-one is sourced from PubChem (CID 13275298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).