2,2-dimethyl-3-phenylsulfanyloxirane

C10H12OS — CID 87987628

IUPAC2,2-dimethyl-3-phenylsulfanyloxirane
SMILESCC1(C)OC1Sc1ccccc1
InChIInChI=1S/C10H12OS/c1-10(2)9(11-10)12-8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKeyFMUPRNUNFYVWAX-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.91
Rot. Bonds2

About 2,2-dimethyl-3-phenylsulfanyloxirane

2,2-dimethyl-3-phenylsulfanyloxirane (PubChem CID 87987628) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-phenylsulfanyloxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-phenylsulfanyloxirane
PubChem CID87987628
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name2,2-dimethyl-3-phenylsulfanyloxirane
SMILESCC1(C)OC1Sc1ccccc1
InChIInChI=1S/C10H12OS/c1-10(2)9(11-10)12-8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKeyFMUPRNUNFYVWAX-UHFFFAOYSA-N
XLogP2.91
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-phenylsulfanyl-1-oxaspiro[2.5]octane
CID 15576573
(2-bromo-2-methylcyclopropyl)sulfanylbenzene
CID 595999
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CID 10518754
2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 134406945
2,2-dimethyl-3-phenylsulfanylcyclopropane-1,1-dicarboxylic acid
CID 14692295
(1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 138975547
[(4R,6R)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59904753
hydrogen peroxide;methylsulfanylbenzene
CID 87661079
3-methyl-5-phenylsulfanyloxolane-2,4-dione
CID 121217010
(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyl-2-prop-2-enyloxolane
CID 100944567
(4S,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-4-phenylsulfanyloxolan-3-one
CID 101007135
(3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 11120535

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-phenylsulfanyloxirane?
The IUPAC name of 2,2-dimethyl-3-phenylsulfanyloxirane (CID 87987628) is 2,2-dimethyl-3-phenylsulfanyloxirane.
What is the SMILES notation for 2,2-dimethyl-3-phenylsulfanyloxirane?
The canonical SMILES for 2,2-dimethyl-3-phenylsulfanyloxirane is CC1(C)OC1Sc1ccccc1.
What is the InChIKey of 2,2-dimethyl-3-phenylsulfanyloxirane?
The InChIKey is FMUPRNUNFYVWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-10(2)9(11-10)12-8-6-4-3-5-7-8/h3-7,9H,1-2H3.
What are the key properties of 2,2-dimethyl-3-phenylsulfanyloxirane?
2,2-dimethyl-3-phenylsulfanyloxirane has a molecular weight of 180.27 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-phenylsulfanyloxirane is sourced from PubChem (CID 87987628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).