2-methyl-4-phenylthiane 1-oxide

C12H16OS — CID 134926040

IUPAC2-methyl-4-phenylthiane 1-oxide
SMILESCC1CC(c2ccccc2)CCS1=O
InChIInChI=1S/C12H16OS/c1-10-9-12(7-8-14(10)13)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyPPQMYJSBLXBNNJ-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.70
Rot. Bonds1

About 2-methyl-4-phenylthiane 1-oxide

2-methyl-4-phenylthiane 1-oxide (PubChem CID 134926040) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-methyl-4-phenylthiane 1-oxide.

Molecular Properties

Compound Name2-methyl-4-phenylthiane 1-oxide
PubChem CID134926040
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name2-methyl-4-phenylthiane 1-oxide
SMILESCC1CC(c2ccccc2)CCS1=O
InChIInChI=1S/C12H16OS/c1-10-9-12(7-8-14(10)13)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyPPQMYJSBLXBNNJ-UHFFFAOYSA-N
XLogP2.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-phenylthiolane 1-oxide
CID 583027
[(1S,3R)-3-methylcyclohexyl]benzene
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2-methyl-4-phenylcyclohexane-1,1-diamine
CID 68836921
cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid
CID 58895627
(3-methylcyclopentyl)benzene;propane
CID 142973096
benzene;cyclopropylbenzene
CID 144638417
N-[(1R,3R)-3-phenylcyclohexyl]acetamide
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(3-nitrosocyclopentyl)benzene
CID 91103024
[(1S,2S,5R)-2,5-diphenylcyclohexyl]benzene
CID 100933620
(2S,4R)-1-methyl-4-phenylpiperidine-2-carboxylic acid;hydrochloride
CID 178190208
ethane;(2R,4S,7R)-7-methyl-2,4-diphenylcyclooctan-1-one
CID 91576649
(2R,5R)-5-methyl-2-phenyl-1,4-oxathiane 4-oxide
CID 102209195

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenylthiane 1-oxide?
The IUPAC name of 2-methyl-4-phenylthiane 1-oxide (CID 134926040) is 2-methyl-4-phenylthiane 1-oxide.
What is the SMILES notation for 2-methyl-4-phenylthiane 1-oxide?
The canonical SMILES for 2-methyl-4-phenylthiane 1-oxide is CC1CC(c2ccccc2)CCS1=O.
What is the InChIKey of 2-methyl-4-phenylthiane 1-oxide?
The InChIKey is PPQMYJSBLXBNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-10-9-12(7-8-14(10)13)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3.
What are the key properties of 2-methyl-4-phenylthiane 1-oxide?
2-methyl-4-phenylthiane 1-oxide has a molecular weight of 208.33 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenylthiane 1-oxide is sourced from PubChem (CID 134926040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).