3-(oxiran-2-ylmethoxymethyl)-2,3-diphenyloxirane-2-thiol

C18H18O3S — CID 142730378

IUPAC3-(oxiran-2-ylmethoxymethyl)-2,3-diphenyloxirane-2-thiol
SMILESSC1(c2ccccc2)OC1(COCC1CO1)c1ccccc1
InChIInChI=1S/C18H18O3S/c22-18(15-9-5-2-6-10-15)17(21-18,13-19-11-16-12-20-16)14-7-3-1-4-8-14/h1-10,16,22H,11-13H2
InChIKeyFYGOCLKEPFRDJQ-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.11
Rot. Bonds6

About 3-(oxiran-2-ylmethoxymethyl)-2,3-diphenyloxirane-2-thiol

3-(oxiran-2-ylmethoxymethyl)-2,3-diphenyloxirane-2-thiol (PubChem CID 142730378) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-(oxiran-2-ylmethoxymethyl)-2,3-diphenyloxirane-2-thiol.

Molecular Properties

Compound Name3-(oxiran-2-ylmethoxymethyl)-2,3-diphenyloxirane-2-thiol
PubChem CID142730378
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name3-(oxiran-2-ylmethoxymethyl)-2,3-diphenyloxirane-2-thiol
SMILESSC1(c2ccccc2)OC1(COCC1CO1)c1ccccc1
InChIInChI=1S/C18H18O3S/c22-18(15-9-5-2-6-10-15)17(21-18,13-19-11-16-12-20-16)14-7-3-1-4-8-14/h1-10,16,22H,11-13H2
InChIKeyFYGOCLKEPFRDJQ-UHFFFAOYSA-N
XLogP3.11
TPSA34.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

aniline;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 158083266
2-(oxiran-2-ylmethoxymethyl)oxirane;phenylphosphane
CID 162075720
bromobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 88618664
1,2-dibromobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87260520
(2S)-2-[(3-phenyl-1-adamantyl)methoxymethyl]oxirane
CID 130246958
oxirane;2-(oxiran-2-ylmethoxymethyl)oxirane;phenol
CID 87608532
2-(oxiran-2-ylmethoxymethyl)oxirane;2-[[3-(oxiran-2-ylmethyl)phenyl]methyl]oxirane
CID 87444072
2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enylbenzene
CID 87233413
nitrobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 88773027
bis(benzene-1,4-diol);2-(oxiran-2-ylmethoxymethyl)oxirane
CID 158653156
methane;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 167637417
(2R)-2-(phenylmethoxymethoxymethyl)oxirane
CID 129387534

Frequently Asked Questions

What is the IUPAC name of 3-(oxiran-2-ylmethoxymethyl)-2,3-diphenyloxirane-2-thiol?
The IUPAC name of 3-(oxiran-2-ylmethoxymethyl)-2,3-diphenyloxirane-2-thiol (CID 142730378) is 3-(oxiran-2-ylmethoxymethyl)-2,3-diphenyloxirane-2-thiol.
What is the SMILES notation for 3-(oxiran-2-ylmethoxymethyl)-2,3-diphenyloxirane-2-thiol?
The canonical SMILES for 3-(oxiran-2-ylmethoxymethyl)-2,3-diphenyloxirane-2-thiol is SC1(c2ccccc2)OC1(COCC1CO1)c1ccccc1.
What is the InChIKey of 3-(oxiran-2-ylmethoxymethyl)-2,3-diphenyloxirane-2-thiol?
The InChIKey is FYGOCLKEPFRDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S/c22-18(15-9-5-2-6-10-15)17(21-18,13-19-11-16-12-20-16)14-7-3-1-4-8-14/h1-10,16,22H,11-13H2.
What are the key properties of 3-(oxiran-2-ylmethoxymethyl)-2,3-diphenyloxirane-2-thiol?
3-(oxiran-2-ylmethoxymethyl)-2,3-diphenyloxirane-2-thiol has a molecular weight of 314.41 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxiran-2-ylmethoxymethyl)-2,3-diphenyloxirane-2-thiol is sourced from PubChem (CID 142730378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).