2,2-dimethyl-3-methylsulfanyl-1-phenylpropan-1-one

C12H16OS — CID 121007110

IUPAC2,2-dimethyl-3-methylsulfanyl-1-phenylpropan-1-one
SMILESCSCC(C)(C)C(=O)c1ccccc1
InChIInChI=1S/C12H16OS/c1-12(2,9-14-3)11(13)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyZTAODIPSSFMLCX-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.26
Rot. Bonds4

About 2,2-dimethyl-3-methylsulfanyl-1-phenylpropan-1-one

2,2-dimethyl-3-methylsulfanyl-1-phenylpropan-1-one (PubChem CID 121007110) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-methylsulfanyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-3-methylsulfanyl-1-phenylpropan-1-one
PubChem CID121007110
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name2,2-dimethyl-3-methylsulfanyl-1-phenylpropan-1-one
SMILESCSCC(C)(C)C(=O)c1ccccc1
InChIInChI=1S/C12H16OS/c1-12(2,9-14-3)11(13)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyZTAODIPSSFMLCX-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-methylsulfanyl-1-phenylpropan-1-one?
The IUPAC name of 2,2-dimethyl-3-methylsulfanyl-1-phenylpropan-1-one (CID 121007110) is 2,2-dimethyl-3-methylsulfanyl-1-phenylpropan-1-one.
What is the SMILES notation for 2,2-dimethyl-3-methylsulfanyl-1-phenylpropan-1-one?
The canonical SMILES for 2,2-dimethyl-3-methylsulfanyl-1-phenylpropan-1-one is CSCC(C)(C)C(=O)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-3-methylsulfanyl-1-phenylpropan-1-one?
The InChIKey is ZTAODIPSSFMLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-12(2,9-14-3)11(13)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-methylsulfanyl-1-phenylpropan-1-one?
2,2-dimethyl-3-methylsulfanyl-1-phenylpropan-1-one has a molecular weight of 208.33 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-methylsulfanyl-1-phenylpropan-1-one is sourced from PubChem (CID 121007110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).