2,2-dimethyl-3-phenyl-3-(phenylsulfanylmethyl)oxirane

C17H18OS — CID 164898624

IUPAC2,2-dimethyl-3-phenyl-3-(phenylsulfanylmethyl)oxirane
SMILESCC1(C)OC1(CSc1ccccc1)c1ccccc1
InChIInChI=1S/C17H18OS/c1-16(2)17(18-16,14-9-5-3-6-10-14)13-19-15-11-7-4-8-12-15/h3-12H,13H2,1-2H3
InChIKeyCDVVDPFPVFGUKP-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.48
Rot. Bonds4

About 2,2-dimethyl-3-phenyl-3-(phenylsulfanylmethyl)oxirane

2,2-dimethyl-3-phenyl-3-(phenylsulfanylmethyl)oxirane (PubChem CID 164898624) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 2,2-dimethyl-3-phenyl-3-(phenylsulfanylmethyl)oxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-phenyl-3-(phenylsulfanylmethyl)oxirane
PubChem CID164898624
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name2,2-dimethyl-3-phenyl-3-(phenylsulfanylmethyl)oxirane
SMILESCC1(C)OC1(CSc1ccccc1)c1ccccc1
InChIInChI=1S/C17H18OS/c1-16(2)17(18-16,14-9-5-3-6-10-14)13-19-15-11-7-4-8-12-15/h3-12H,13H2,1-2H3
InChIKeyCDVVDPFPVFGUKP-UHFFFAOYSA-N
XLogP4.48
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.48
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

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1-Fluoro-4-[methoxy(phenyl)methyl]sulfanylbenzene
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[(2-Ethoxy-2-phenylethyl)sulfanyl]benzene
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2-(2-phenylethyl)-4H-3,1-benzoxathiine
CID 85763510
2-Methyl-2-(2-methyl-4-phenylsulfanylphenyl)oxetane
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2,2-Dimethyl-3,3-diphenyloxirane
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CID 12338420

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-phenyl-3-(phenylsulfanylmethyl)oxirane?
The IUPAC name of 2,2-dimethyl-3-phenyl-3-(phenylsulfanylmethyl)oxirane (CID 164898624) is 2,2-dimethyl-3-phenyl-3-(phenylsulfanylmethyl)oxirane.
What is the SMILES notation for 2,2-dimethyl-3-phenyl-3-(phenylsulfanylmethyl)oxirane?
The canonical SMILES for 2,2-dimethyl-3-phenyl-3-(phenylsulfanylmethyl)oxirane is CC1(C)OC1(CSc1ccccc1)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-3-phenyl-3-(phenylsulfanylmethyl)oxirane?
The InChIKey is CDVVDPFPVFGUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS/c1-16(2)17(18-16,14-9-5-3-6-10-14)13-19-15-11-7-4-8-12-15/h3-12H,13H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-phenyl-3-(phenylsulfanylmethyl)oxirane?
2,2-dimethyl-3-phenyl-3-(phenylsulfanylmethyl)oxirane has a molecular weight of 270.40 g/mol, XLogP of 4.48, 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-phenyl-3-(phenylsulfanylmethyl)oxirane is sourced from PubChem (CID 164898624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).