2-(2-methylpropylsulfanyl)pentan-3-one

C9H18OS — CID 60975313

IUPAC2-(2-methylpropylsulfanyl)pentan-3-one
SMILESCCC(=O)C(C)SCC(C)C
InChIInChI=1S/C9H18OS/c1-5-9(10)8(4)11-6-7(2)3/h7-8H,5-6H2,1-4H3
InChIKeyTZOSBOKCXXVUAY-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.74
Rot. Bonds5

About 2-(2-methylpropylsulfanyl)pentan-3-one

2-(2-methylpropylsulfanyl)pentan-3-one (PubChem CID 60975313) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanyl)pentan-3-one.

Molecular Properties

Compound Name2-(2-methylpropylsulfanyl)pentan-3-one
PubChem CID60975313
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name2-(2-methylpropylsulfanyl)pentan-3-one
SMILESCCC(=O)C(C)SCC(C)C
InChIInChI=1S/C9H18OS/c1-5-9(10)8(4)11-6-7(2)3/h7-8H,5-6H2,1-4H3
InChIKeyTZOSBOKCXXVUAY-UHFFFAOYSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-(3-oxopentan-2-ylsulfanyl)acetate
CID 64866091
2-(cyclopentylmethylsulfanyl)pentan-3-one
CID 64867809
[(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate
CID 10931886
5,5-dimethyl-4-propan-2-ylhexan-3-one
CID 58124172
2,6-dimethyl-4-(2-methylpropylsulfanyl)heptane
CID 135274514
aluminum;2-methylpentan-3-one;triiodide
CID 163663533
2-aminopentan-3-one
CID 10986165
2-dibutoxyphosphorylsulfanylpentan-3-one
CID 14740081
2-methylpentane;2-methylpentan-3-one
CID 160798944
1-(dimethylamino)-2-methylpentan-3-one;(2S)-1-(dimethylamino)-2-methylpentan-3-one
CID 160945987
carbonic acid;2-hydroxypentan-3-one
CID 174710122
ethyl 2-(2-methylpropyl)-3-oxopentanoate
CID 141086544

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanyl)pentan-3-one?
The IUPAC name of 2-(2-methylpropylsulfanyl)pentan-3-one (CID 60975313) is 2-(2-methylpropylsulfanyl)pentan-3-one.
What is the SMILES notation for 2-(2-methylpropylsulfanyl)pentan-3-one?
The canonical SMILES for 2-(2-methylpropylsulfanyl)pentan-3-one is CCC(=O)C(C)SCC(C)C.
What is the InChIKey of 2-(2-methylpropylsulfanyl)pentan-3-one?
The InChIKey is TZOSBOKCXXVUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-5-9(10)8(4)11-6-7(2)3/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-(2-methylpropylsulfanyl)pentan-3-one?
2-(2-methylpropylsulfanyl)pentan-3-one has a molecular weight of 174.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanyl)pentan-3-one is sourced from PubChem (CID 60975313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).