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

C15H22O2S — CID 134880405

IUPAC(2R,3S)-2-pentyl-3-(phenylsulfanylmethoxymethyl)oxirane
SMILESCCCCC[C@H]1O[C@H]1COCSc1ccccc1
InChIInChI=1S/C15H22O2S/c1-2-3-5-10-14-15(17-14)11-16-12-18-13-8-6-4-7-9-13/h4,6-9,14-15H,2-3,5,10-12H2,1H3/t14-,15+/m1/s1
InChIKeyPRIYKNHDMILHHT-CABCVRRESA-N
MW266.41 g/mol
LogP4.10
Rot. Bonds9

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

(2R,3S)-2-pentyl-3-(phenylsulfanylmethoxymethyl)oxirane (PubChem CID 134880405) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is (2R,3S)-2-pentyl-3-(phenylsulfanylmethoxymethyl)oxirane.

Molecular Properties

Compound Name(2R,3S)-2-pentyl-3-(phenylsulfanylmethoxymethyl)oxirane
PubChem CID134880405
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Name(2R,3S)-2-pentyl-3-(phenylsulfanylmethoxymethyl)oxirane
SMILESCCCCC[C@H]1O[C@H]1COCSc1ccccc1
InChIInChI=1S/C15H22O2S/c1-2-3-5-10-14-15(17-14)11-16-12-18-13-8-6-4-7-9-13/h4,6-9,14-15H,2-3,5,10-12H2,1H3/t14-,15+/m1/s1
InChIKeyPRIYKNHDMILHHT-CABCVRRESA-N
XLogP4.10
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

[(1-Methoxynonyl)sulfanyl]benzene
CID 9993101
(1-Ethoxy-1-fluoro-3-methoxypentan-2-yl)sulfanylbenzene
CID 71228386
(2S,3R,4S,5R)-3,4,5-trimethoxy-2-phenylsulfanyloxane
CID 11847238
1-Methoxy-1-phenylsulfanyloctan-2-ol
CID 12572021
(1-Methoxy-1-phenylsulfanylheptan-2-yl) acetate
CID 13215964
(2S,3R)-2-pent-4-enyl-3-(phenylsulfanylmethyl)oxirane
CID 15032882
(R)-(2-Methoxyoctyl)(phenyl)sulfane
CID 85090303
((5S,6R)-6-Methoxydecan-5-yl)(phenyl)sulfane
CID 85090306
(5e,9e,13e)-17,18-Epoxy-5,10,14,18-tetramethyl-1-phenylthio-1,5,9,13-nonadecatetraene
CID 129725245
(2S,3R)-2-(phenylsulfanylmethoxymethyl)-3-propyloxirane
CID 134880406
(6S)-2-methyl-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyloxane
CID 134890458
(2R,3S)-2-(methoxymethyl)-3-(phenylsulfanylmethoxymethyl)oxirane
CID 134896134

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-pentyl-3-(phenylsulfanylmethoxymethyl)oxirane?
The IUPAC name of (2R,3S)-2-pentyl-3-(phenylsulfanylmethoxymethyl)oxirane (CID 134880405) is (2R,3S)-2-pentyl-3-(phenylsulfanylmethoxymethyl)oxirane.
What is the SMILES notation for (2R,3S)-2-pentyl-3-(phenylsulfanylmethoxymethyl)oxirane?
The canonical SMILES for (2R,3S)-2-pentyl-3-(phenylsulfanylmethoxymethyl)oxirane is CCCCC[C@H]1O[C@H]1COCSc1ccccc1.
What is the InChIKey of (2R,3S)-2-pentyl-3-(phenylsulfanylmethoxymethyl)oxirane?
The InChIKey is PRIYKNHDMILHHT-CABCVRRESA-N. The full InChI is InChI=1S/C15H22O2S/c1-2-3-5-10-14-15(17-14)11-16-12-18-13-8-6-4-7-9-13/h4,6-9,14-15H,2-3,5,10-12H2,1H3/t14-,15+/m1/s1.
What are the key properties of (2R,3S)-2-pentyl-3-(phenylsulfanylmethoxymethyl)oxirane?
(2R,3S)-2-pentyl-3-(phenylsulfanylmethoxymethyl)oxirane has a molecular weight of 266.41 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-pentyl-3-(phenylsulfanylmethoxymethyl)oxirane is sourced from PubChem (CID 134880405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).