2-methyl-2-phenylsulfanylpentan-3-one

C12H16OS — CID 13353123

IUPAC2-methyl-2-phenylsulfanylpentan-3-one
SMILESCCC(=O)C(C)(C)Sc1ccccc1
InChIInChI=1S/C12H16OS/c1-4-11(13)12(2,3)14-10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChIKeyLNCVCFBYUFUWGO-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.54
Rot. Bonds4

About 2-methyl-2-phenylsulfanylpentan-3-one

2-methyl-2-phenylsulfanylpentan-3-one (PubChem CID 13353123) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-methyl-2-phenylsulfanylpentan-3-one.

Molecular Properties

Compound Name2-methyl-2-phenylsulfanylpentan-3-one
PubChem CID13353123
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name2-methyl-2-phenylsulfanylpentan-3-one
SMILESCCC(=O)C(C)(C)Sc1ccccc1
InChIInChI=1S/C12H16OS/c1-4-11(13)12(2,3)14-10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChIKeyLNCVCFBYUFUWGO-UHFFFAOYSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dimethylbut-3-en-2-ylsulfanylbenzene
CID 14947992
2,2-diphenylpentan-3-one
CID 70793023
4-methyl-4-phenylsulfanylnonanoic acid
CID 90393356
(2R,3S)-2,3-bis(2-oxopropyl)-2,3-bis(phenylsulfanyl)butanedinitrile
CID 131864133
1,1-dihydroxy-1-phenylbutan-2-one
CID 162740160
(2R)-1-hydroxy-2-methyl-2-phenylpentan-3-one
CID 101403805
4-ethyl-4-phenylhexan-3-one
CID 63083231
lithium [(2R)-1-hydroxy-3-phenylpropan-2-yl]-(2-methyl-2-phenylsulfanylpropanoyl)azanide
CID 143161525
N-(2-methyl-4-phenylsulfanylbutan-2-yl)acetamide
CID 10633640
5-hydroxy-4,5-dimethyl-4-phenylheptan-3-one
CID 145233925
5-ethyl-5-hydroxy-4-methyl-4-phenylheptan-3-one
CID 145233914
4-hydroxy-4-methyl-6-phenylhexan-3-one
CID 145233910

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-phenylsulfanylpentan-3-one?
The IUPAC name of 2-methyl-2-phenylsulfanylpentan-3-one (CID 13353123) is 2-methyl-2-phenylsulfanylpentan-3-one.
What is the SMILES notation for 2-methyl-2-phenylsulfanylpentan-3-one?
The canonical SMILES for 2-methyl-2-phenylsulfanylpentan-3-one is CCC(=O)C(C)(C)Sc1ccccc1.
What is the InChIKey of 2-methyl-2-phenylsulfanylpentan-3-one?
The InChIKey is LNCVCFBYUFUWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-4-11(13)12(2,3)14-10-8-6-5-7-9-10/h5-9H,4H2,1-3H3.
What are the key properties of 2-methyl-2-phenylsulfanylpentan-3-one?
2-methyl-2-phenylsulfanylpentan-3-one has a molecular weight of 208.33 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenylsulfanylpentan-3-one is sourced from PubChem (CID 13353123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).