3-(2-methylphenyl)sulfanylpentan-2-one

C12H16OS — CID 165440104

IUPAC3-(2-methylphenyl)sulfanylpentan-2-one
SMILESCCC(Sc1ccccc1C)C(C)=O
InChIInChI=1S/C12H16OS/c1-4-11(10(3)13)14-12-8-6-5-7-9(12)2/h5-8,11H,4H2,1-3H3
InChIKeyUDHBZNBGNYIUES-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.45
Rot. Bonds4

About 3-(2-methylphenyl)sulfanylpentan-2-one

3-(2-methylphenyl)sulfanylpentan-2-one (PubChem CID 165440104) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 3-(2-methylphenyl)sulfanylpentan-2-one.

Molecular Properties

Compound Name3-(2-methylphenyl)sulfanylpentan-2-one
PubChem CID165440104
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name3-(2-methylphenyl)sulfanylpentan-2-one
SMILESCCC(Sc1ccccc1C)C(C)=O
InChIInChI=1S/C12H16OS/c1-4-11(10(3)13)14-12-8-6-5-7-9(12)2/h5-8,11H,4H2,1-3H3
InChIKeyUDHBZNBGNYIUES-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-(2-methylphenyl)sulfanylpentanoate
CID 79004796
2-(2-amino-3-methylphenyl)sulfanylbutanamide
CID 79146669
2-(2-methylphenyl)sulfanylpropanoic acid
CID 20985535
2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid
CID 91880343
3-phenylsulfanylhexan-2-one
CID 11117277
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
ethyl 2-acetyl-5-(4-methylphenyl)-5-(2-methylphenyl)sulfanylpentanoate
CID 57478252
ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate
CID 60730907
1-(2-methylphenyl)sulfanylethyl carbamate
CID 70554819
2-(2-methylphenyl)sulfanylpropanehydrazide
CID 63582156
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907
2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid
CID 105352772

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)sulfanylpentan-2-one?
The IUPAC name of 3-(2-methylphenyl)sulfanylpentan-2-one (CID 165440104) is 3-(2-methylphenyl)sulfanylpentan-2-one.
What is the SMILES notation for 3-(2-methylphenyl)sulfanylpentan-2-one?
The canonical SMILES for 3-(2-methylphenyl)sulfanylpentan-2-one is CCC(Sc1ccccc1C)C(C)=O.
What is the InChIKey of 3-(2-methylphenyl)sulfanylpentan-2-one?
The InChIKey is UDHBZNBGNYIUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-4-11(10(3)13)14-12-8-6-5-7-9(12)2/h5-8,11H,4H2,1-3H3.
What are the key properties of 3-(2-methylphenyl)sulfanylpentan-2-one?
3-(2-methylphenyl)sulfanylpentan-2-one has a molecular weight of 208.33 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)sulfanylpentan-2-one is sourced from PubChem (CID 165440104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).