(2S)-2-[(1S,2S,3R)-4,4-bis(ethylsulfanyl)-1,2,3-tris(phenylmethoxy)butyl]oxirane

C31H38O4S2 — CID 11562892

IUPAC(2S)-2-[(1S,2S,3R)-4,4-bis(ethylsulfanyl)-1,2,3-tris(phenylmethoxy)butyl]oxirane
SMILESCCSC(SCC)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]1CO1
InChIInChI=1S/C31H38O4S2/c1-3-36-31(37-4-2)30(35-22-26-18-12-7-13-19-26)29(34-21-25-16-10-6-11-17-25)28(27-23-32-27)33-20-24-14-8-5-9-15-24/h5-19,27-31H,3-4,20-23H2,1-2H3/t27-,28-,29-,30+/m0/s1
InChIKeyNYEVQRJIEAPUOK-GCXHJFECSA-N
MW538.78 g/mol
LogP6.97
Rot. Bonds17

About (2S)-2-[(1S,2S,3R)-4,4-bis(ethylsulfanyl)-1,2,3-tris(phenylmethoxy)butyl]oxirane

(2S)-2-[(1S,2S,3R)-4,4-bis(ethylsulfanyl)-1,2,3-tris(phenylmethoxy)butyl]oxirane (PubChem CID 11562892) has the molecular formula C31H38O4S2 and a molecular weight of 538.78 g/mol. Its IUPAC name is (2S)-2-[(1S,2S,3R)-4,4-bis(ethylsulfanyl)-1,2,3-tris(phenylmethoxy)butyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[(1S,2S,3R)-4,4-bis(ethylsulfanyl)-1,2,3-tris(phenylmethoxy)butyl]oxirane
PubChem CID11562892
Molecular FormulaC31H38O4S2
Molecular Weight538.78 g/mol
Exact Mass538.22
IUPAC Name(2S)-2-[(1S,2S,3R)-4,4-bis(ethylsulfanyl)-1,2,3-tris(phenylmethoxy)butyl]oxirane
SMILESCCSC(SCC)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]1CO1
InChIInChI=1S/C31H38O4S2/c1-3-36-31(37-4-2)30(35-22-26-18-12-7-13-19-26)29(34-21-25-16-10-6-11-17-25)28(27-23-32-27)33-20-24-14-8-5-9-15-24/h5-19,27-31H,3-4,20-23H2,1-2H3/t27-,28-,29-,30+/m0/s1
InChIKeyNYEVQRJIEAPUOK-GCXHJFECSA-N
XLogP6.97
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.78
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
Ethyl 2,3,4-tri-O-benzyl-b-L-thiofucopyranoside
CID 10896107
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250
(2S,3R,4R,5S,6R)-3,4,5-Tris(benzyloxy)-2-methyl-6-(methylthio)tetrahydro-2H-pyran
CID 11081093
Alpha-d-mannopyranoside, phenyl 2,3,4,6-tetrakis-o-(phenylmethyl)-1-thio-
CID 563133
2,3,5-tri-O-benzyl-1,4-dideoxy-1,4-epithio-D-arabinitol
CID 10645810
(2R,3S,4S,5R,6S)-3,4,5-Tris(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran
CID 11104159
(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 69115861
D-ribo-Hexose, 3-deoxy-6-O-[(1,1-dimethylethyl)diphenylsilyl]-5-C-methyl-2-O-methyl-4-O-(phenylmethyl)-, cyclic 1,2-ethanediyl dithioacetal
CID 165366570
2-Ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane
CID 164680044
1,2-Bis(phenylmethoxy)-3-phenylthiopropane
CID 4573537

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2S,3R)-4,4-bis(ethylsulfanyl)-1,2,3-tris(phenylmethoxy)butyl]oxirane?
The IUPAC name of (2S)-2-[(1S,2S,3R)-4,4-bis(ethylsulfanyl)-1,2,3-tris(phenylmethoxy)butyl]oxirane (CID 11562892) is (2S)-2-[(1S,2S,3R)-4,4-bis(ethylsulfanyl)-1,2,3-tris(phenylmethoxy)butyl]oxirane.
What is the SMILES notation for (2S)-2-[(1S,2S,3R)-4,4-bis(ethylsulfanyl)-1,2,3-tris(phenylmethoxy)butyl]oxirane?
The canonical SMILES for (2S)-2-[(1S,2S,3R)-4,4-bis(ethylsulfanyl)-1,2,3-tris(phenylmethoxy)butyl]oxirane is CCSC(SCC)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]1CO1.
What is the InChIKey of (2S)-2-[(1S,2S,3R)-4,4-bis(ethylsulfanyl)-1,2,3-tris(phenylmethoxy)butyl]oxirane?
The InChIKey is NYEVQRJIEAPUOK-GCXHJFECSA-N. The full InChI is InChI=1S/C31H38O4S2/c1-3-36-31(37-4-2)30(35-22-26-18-12-7-13-19-26)29(34-21-25-16-10-6-11-17-25)28(27-23-32-27)33-20-24-14-8-5-9-15-24/h5-19,27-31H,3-4,20-23H2,1-2H3/t27-,28-,29-,30+/m0/s1.
What are the key properties of (2S)-2-[(1S,2S,3R)-4,4-bis(ethylsulfanyl)-1,2,3-tris(phenylmethoxy)butyl]oxirane?
(2S)-2-[(1S,2S,3R)-4,4-bis(ethylsulfanyl)-1,2,3-tris(phenylmethoxy)butyl]oxirane has a molecular weight of 538.78 g/mol, XLogP of 6.97, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2S,3R)-4,4-bis(ethylsulfanyl)-1,2,3-tris(phenylmethoxy)butyl]oxirane is sourced from PubChem (CID 11562892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).