5-tert-butylsulfanyl-4,4-dimethylpentan-2-one

C11H22OS — CID 87530753

IUPAC5-tert-butylsulfanyl-4,4-dimethylpentan-2-one
SMILESCC(=O)CC(C)(C)CSC(C)(C)C
InChIInChI=1S/C11H22OS/c1-9(12)7-11(5,6)8-13-10(2,3)4/h7-8H2,1-6H3
InChIKeyOHHRXTQOUNMIFB-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.52
Rot. Bonds4

About 5-tert-butylsulfanyl-4,4-dimethylpentan-2-one

5-tert-butylsulfanyl-4,4-dimethylpentan-2-one (PubChem CID 87530753) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 5-tert-butylsulfanyl-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name5-tert-butylsulfanyl-4,4-dimethylpentan-2-one
PubChem CID87530753
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name5-tert-butylsulfanyl-4,4-dimethylpentan-2-one
SMILESCC(=O)CC(C)(C)CSC(C)(C)C
InChIInChI=1S/C11H22OS/c1-9(12)7-11(5,6)8-13-10(2,3)4/h7-8H2,1-6H3
InChIKeyOHHRXTQOUNMIFB-UHFFFAOYSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-5-oxohexanoic acid
CID 11332610
4,4,5,5-tetramethyloctane-2,7-dione
CID 28679
3,3,5,5-tetramethyloctane-2,7-dione
CID 88565088
5-methoxy-4,4-dimethylpentan-2-one
CID 54387019
CID 159178711
CID 159178711
4-hydroxy-4-methylpentan-2-one
CID 87257073
4,4-dimethyl-6-oxoheptanoic acid
CID 15559932
3-tert-butylsulfanyl-2,2-difluoropropanoic acid
CID 165462210
4,4-bis(2-oxopropyl)heptane-2,6-dione
CID 118031605
2-methyl-4-oxopentan-2-olate
CID 101443169
3-acetyl-3-methylhexane-2,5-dione
CID 12571378
4,4-dimethylundecane-2,6,10-trione
CID 101186067

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylsulfanyl-4,4-dimethylpentan-2-one?
The IUPAC name of 5-tert-butylsulfanyl-4,4-dimethylpentan-2-one (CID 87530753) is 5-tert-butylsulfanyl-4,4-dimethylpentan-2-one.
What is the SMILES notation for 5-tert-butylsulfanyl-4,4-dimethylpentan-2-one?
The canonical SMILES for 5-tert-butylsulfanyl-4,4-dimethylpentan-2-one is CC(=O)CC(C)(C)CSC(C)(C)C.
What is the InChIKey of 5-tert-butylsulfanyl-4,4-dimethylpentan-2-one?
The InChIKey is OHHRXTQOUNMIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-9(12)7-11(5,6)8-13-10(2,3)4/h7-8H2,1-6H3.
What are the key properties of 5-tert-butylsulfanyl-4,4-dimethylpentan-2-one?
5-tert-butylsulfanyl-4,4-dimethylpentan-2-one has a molecular weight of 202.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylsulfanyl-4,4-dimethylpentan-2-one is sourced from PubChem (CID 87530753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).