2-[[oxiran-2-yl(phenyl)methyl]sulfanyl-phenylmethyl]oxirane

C18H18O2S — CID 54307335

IUPAC2-[[oxiran-2-yl(phenyl)methyl]sulfanyl-phenylmethyl]oxirane
SMILESc1ccc(C(SC(c2ccccc2)C2CO2)C2CO2)cc1
InChIInChI=1S/C18H18O2S/c1-3-7-13(8-4-1)17(15-11-19-15)21-18(16-12-20-16)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2
InChIKeySILGNGIOWCLQRQ-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.00
Rot. Bonds6

About 2-[[oxiran-2-yl(phenyl)methyl]sulfanyl-phenylmethyl]oxirane

2-[[oxiran-2-yl(phenyl)methyl]sulfanyl-phenylmethyl]oxirane (PubChem CID 54307335) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[[oxiran-2-yl(phenyl)methyl]sulfanyl-phenylmethyl]oxirane.

Molecular Properties

Compound Name2-[[oxiran-2-yl(phenyl)methyl]sulfanyl-phenylmethyl]oxirane
PubChem CID54307335
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name2-[[oxiran-2-yl(phenyl)methyl]sulfanyl-phenylmethyl]oxirane
SMILESc1ccc(C(SC(c2ccccc2)C2CO2)C2CO2)cc1
InChIInChI=1S/C18H18O2S/c1-3-7-13(8-4-1)17(15-11-19-15)21-18(16-12-20-16)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2
InChIKeySILGNGIOWCLQRQ-UHFFFAOYSA-N
XLogP4.00
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(R)-fluoro(phenyl)methyl]oxirane
CID 87788232
(2R)-2-[(S)-bromo(phenyl)methyl]oxirane
CID 14961977
[oxiran-2-yl(phenyl)methyl] hypobromite
CID 174319949
trimethyl-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1-phenylpropyl]silane
CID 101496989
(3S,6S)-6-benzhydryloxan-3-amine
CID 11565229
2-(oxiran-2-yl)-1,2-diphenylethanone
CID 89270842
2-[(4-chlorophenyl)-[(4-chlorophenyl)-(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane
CID 139609274
(1S,4S,5S)-4-benzhydryl-2-oxabicyclo[3.1.0]hexane
CID 10966927
phenyl-[(2R,5R)-5-phenyloxan-2-yl]methanol
CID 102280064
1,4-dioxan-2-yl(phenyl)methanol
CID 62803674
[(1R)-1-(oxiran-2-yl)-1-phenylpropan-2-yl]carbamic acid
CID 87713871
(2S)-2-[(2R)-1-phenylpropan-2-yl]oxirane
CID 10487206

Frequently Asked Questions

What is the IUPAC name of 2-[[oxiran-2-yl(phenyl)methyl]sulfanyl-phenylmethyl]oxirane?
The IUPAC name of 2-[[oxiran-2-yl(phenyl)methyl]sulfanyl-phenylmethyl]oxirane (CID 54307335) is 2-[[oxiran-2-yl(phenyl)methyl]sulfanyl-phenylmethyl]oxirane.
What is the SMILES notation for 2-[[oxiran-2-yl(phenyl)methyl]sulfanyl-phenylmethyl]oxirane?
The canonical SMILES for 2-[[oxiran-2-yl(phenyl)methyl]sulfanyl-phenylmethyl]oxirane is c1ccc(C(SC(c2ccccc2)C2CO2)C2CO2)cc1.
What is the InChIKey of 2-[[oxiran-2-yl(phenyl)methyl]sulfanyl-phenylmethyl]oxirane?
The InChIKey is SILGNGIOWCLQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-3-7-13(8-4-1)17(15-11-19-15)21-18(16-12-20-16)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2.
What are the key properties of 2-[[oxiran-2-yl(phenyl)methyl]sulfanyl-phenylmethyl]oxirane?
2-[[oxiran-2-yl(phenyl)methyl]sulfanyl-phenylmethyl]oxirane has a molecular weight of 298.41 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[oxiran-2-yl(phenyl)methyl]sulfanyl-phenylmethyl]oxirane is sourced from PubChem (CID 54307335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).