3,4-dimethylpentan-2-one;sulfane

C7H16OS — CID 158809949

IUPAC3,4-dimethylpentan-2-one;sulfane
SMILESCC(=O)C(C)C(C)C.S
InChIInChI=1S/C7H14O.H2S/c1-5(2)6(3)7(4)8;/h5-6H,1-4H3;1H2
InChIKeyIUOACEWCCPPEOE-UHFFFAOYSA-N
MW148.27 g/mol
LogP1.98
Rot. Bonds2

About 3,4-dimethylpentan-2-one;sulfane

3,4-dimethylpentan-2-one;sulfane (PubChem CID 158809949) has the molecular formula C7H16OS and a molecular weight of 148.27 g/mol. Its IUPAC name is 3,4-dimethylpentan-2-one;sulfane.

Molecular Properties

Compound Name3,4-dimethylpentan-2-one;sulfane
PubChem CID158809949
Molecular FormulaC7H16OS
Molecular Weight148.27 g/mol
Exact Mass148.09
IUPAC Name3,4-dimethylpentan-2-one;sulfane
SMILESCC(=O)C(C)C(C)C.S
InChIInChI=1S/C7H14O.H2S/c1-5(2)6(3)7(4)8;/h5-6H,1-4H3;1H2
InChIKeyIUOACEWCCPPEOE-UHFFFAOYSA-N
XLogP1.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-dimethyl-N-(3-methyl-4-oxopentan-2-yl)butanamide
CID 59883190
2,3-dimethyl-4-oxopentanoic acid
CID 15560603
4-methoxy-3,5-dimethylhexan-2-one
CID 58201940
3,4,5-trimethylhex-5-en-2-one
CID 123545933
(2R,3S)-2,3-dimethyl-4-oxopentanoyl chloride
CID 59966125
(3R,6S)-3,6,7-trimethyloctane-2,5-dione
CID 144941918
3-iodo-4-methylpentan-2-one
CID 13331258
(3R)-3-fluorobutan-2-one
CID 638120
[(2S)-3-oxo(313C)butan-2-yl](15N)azanium
CID 167635935
lithium;hydride;3-methylbutan-2-one
CID 173095274
N',N',2,3-tetramethylbutanehydrazide
CID 20658367
2-acetyl-3-methyl-4-oxopentanenitrile
CID 59930332

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylpentan-2-one;sulfane?
The IUPAC name of 3,4-dimethylpentan-2-one;sulfane (CID 158809949) is 3,4-dimethylpentan-2-one;sulfane.
What is the SMILES notation for 3,4-dimethylpentan-2-one;sulfane?
The canonical SMILES for 3,4-dimethylpentan-2-one;sulfane is CC(=O)C(C)C(C)C.S.
What is the InChIKey of 3,4-dimethylpentan-2-one;sulfane?
The InChIKey is IUOACEWCCPPEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.H2S/c1-5(2)6(3)7(4)8;/h5-6H,1-4H3;1H2.
What are the key properties of 3,4-dimethylpentan-2-one;sulfane?
3,4-dimethylpentan-2-one;sulfane has a molecular weight of 148.27 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylpentan-2-one;sulfane is sourced from PubChem (CID 158809949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).