(2R,3S)-2-(methoxymethyl)-3-(phenylsulfanylmethoxymethyl)oxirane

C12H16O3S — CID 134896134

IUPAC(2R,3S)-2-(methoxymethyl)-3-(phenylsulfanylmethoxymethyl)oxirane
SMILESCOC[C@H]1O[C@H]1COCSc1ccccc1
InChIInChI=1S/C12H16O3S/c1-13-7-11-12(15-11)8-14-9-16-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyFBWBOWJFNQISTK-NEPJUHHUSA-N
MW240.32 g/mol
LogP2.17
Rot. Bonds7

About (2R,3S)-2-(methoxymethyl)-3-(phenylsulfanylmethoxymethyl)oxirane

(2R,3S)-2-(methoxymethyl)-3-(phenylsulfanylmethoxymethyl)oxirane (PubChem CID 134896134) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is (2R,3S)-2-(methoxymethyl)-3-(phenylsulfanylmethoxymethyl)oxirane.

Molecular Properties

Compound Name(2R,3S)-2-(methoxymethyl)-3-(phenylsulfanylmethoxymethyl)oxirane
PubChem CID134896134
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name(2R,3S)-2-(methoxymethyl)-3-(phenylsulfanylmethoxymethyl)oxirane
SMILESCOC[C@H]1O[C@H]1COCSc1ccccc1
InChIInChI=1S/C12H16O3S/c1-13-7-11-12(15-11)8-14-9-16-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyFBWBOWJFNQISTK-NEPJUHHUSA-N
XLogP2.17
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(methoxymethyl)-3-(phenylsulfanylmethoxymethyl)oxirane?
The IUPAC name of (2R,3S)-2-(methoxymethyl)-3-(phenylsulfanylmethoxymethyl)oxirane (CID 134896134) is (2R,3S)-2-(methoxymethyl)-3-(phenylsulfanylmethoxymethyl)oxirane.
What is the SMILES notation for (2R,3S)-2-(methoxymethyl)-3-(phenylsulfanylmethoxymethyl)oxirane?
The canonical SMILES for (2R,3S)-2-(methoxymethyl)-3-(phenylsulfanylmethoxymethyl)oxirane is COC[C@H]1O[C@H]1COCSc1ccccc1.
What is the InChIKey of (2R,3S)-2-(methoxymethyl)-3-(phenylsulfanylmethoxymethyl)oxirane?
The InChIKey is FBWBOWJFNQISTK-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H16O3S/c1-13-7-11-12(15-11)8-14-9-16-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of (2R,3S)-2-(methoxymethyl)-3-(phenylsulfanylmethoxymethyl)oxirane?
(2R,3S)-2-(methoxymethyl)-3-(phenylsulfanylmethoxymethyl)oxirane has a molecular weight of 240.32 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(methoxymethyl)-3-(phenylsulfanylmethoxymethyl)oxirane is sourced from PubChem (CID 134896134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).