3-tert-butylsulfanylbutan-2-one

C8H16OS — CID 14338025

IUPAC3-tert-butylsulfanylbutan-2-one
SMILESCC(=O)C(C)SC(C)(C)C
InChIInChI=1S/C8H16OS/c1-6(9)7(2)10-8(3,4)5/h7H,1-5H3
InChIKeyXGDQZINLIKCUKI-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.50
Rot. Bonds2

About 3-tert-butylsulfanylbutan-2-one

3-tert-butylsulfanylbutan-2-one (PubChem CID 14338025) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 3-tert-butylsulfanylbutan-2-one.

Molecular Properties

Compound Name3-tert-butylsulfanylbutan-2-one
PubChem CID14338025
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name3-tert-butylsulfanylbutan-2-one
SMILESCC(=O)C(C)SC(C)(C)C
InChIInChI=1S/C8H16OS/c1-6(9)7(2)10-8(3,4)5/h7H,1-5H3
InChIKeyXGDQZINLIKCUKI-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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

Analyze 3-tert-butylsulfanylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanylbutan-2-one?
The IUPAC name of 3-tert-butylsulfanylbutan-2-one (CID 14338025) is 3-tert-butylsulfanylbutan-2-one.
What is the SMILES notation for 3-tert-butylsulfanylbutan-2-one?
The canonical SMILES for 3-tert-butylsulfanylbutan-2-one is CC(=O)C(C)SC(C)(C)C.
What is the InChIKey of 3-tert-butylsulfanylbutan-2-one?
The InChIKey is XGDQZINLIKCUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-6(9)7(2)10-8(3,4)5/h7H,1-5H3.
What are the key properties of 3-tert-butylsulfanylbutan-2-one?
3-tert-butylsulfanylbutan-2-one has a molecular weight of 160.28 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanylbutan-2-one is sourced from PubChem (CID 14338025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).