[(4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate

C11H20O4S — CID 134855169

IUPAC[(4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate
SMILESCCS[C@H]1C[C@@H](OC)C(OC(C)=O)C(C)O1
InChIInChI=1S/C11H20O4S/c1-5-16-10-6-9(13-4)11(7(2)14-10)15-8(3)12/h7,9-11H,5-6H2,1-4H3/t7?,9-,10+,11?/m1/s1
InChIKeyRMQZOIFBHXLOMT-ONJAQYSBSA-N
MW248.34 g/mol
LogP1.82
Rot. Bonds4

About [(4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate

[(4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate (PubChem CID 134855169) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is [(4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate
PubChem CID134855169
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name[(4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate
SMILESCCS[C@H]1C[C@@H](OC)C(OC(C)=O)C(C)O1
InChIInChI=1S/C11H20O4S/c1-5-16-10-6-9(13-4)11(7(2)14-10)15-8(3)12/h7,9-11H,5-6H2,1-4H3/t7?,9-,10+,11?/m1/s1
InChIKeyRMQZOIFBHXLOMT-ONJAQYSBSA-N
XLogP1.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3,4,6-tetra-O-acetyl-1-S-acetyl-1-thiohexopyranose
CID 259717
2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl Ethylxanthate
CID 5481351
alpha-D-Glucopyranose, 1-thio-, 1,2,3,4,6-pentaacetate
CID 101166
(3,4,5-Triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate
CID 248661
1-Thio-beta-D-glucose pentaacetate
CID 112967
Methyl 2,3,4,6-tetra-O-acetyl-beta-D-thiogalactopyranoside
CID 10883373
Ethyl 2,3,4,6-tetra-o-acetyl-1-thio-beta-d-glucopyranoside
CID 10960161
Methyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranoside
CID 11164827
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-thiocyanatooxan-2-yl]methyl acetate
CID 11111900
(3,4,5-Triacetyloxy-6-ethylsulfanyl-oxan-2-yl)methyl ethanoate
CID 239090
[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-fluorooxan-2-yl]methyl acetate
CID 69115622
[(2R,3S,4S,5S,6S)-3,4,5,6-tetraacetyloxythian-2-yl]methyl acetate
CID 13833310

Frequently Asked Questions

What is the IUPAC name of [(4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate (CID 134855169) is [(4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate is CCS[C@H]1C[C@@H](OC)C(OC(C)=O)C(C)O1.
What is the InChIKey of [(4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate?
The InChIKey is RMQZOIFBHXLOMT-ONJAQYSBSA-N. The full InChI is InChI=1S/C11H20O4S/c1-5-16-10-6-9(13-4)11(7(2)14-10)15-8(3)12/h7,9-11H,5-6H2,1-4H3/t7?,9-,10+,11?/m1/s1.
What are the key properties of [(4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate?
[(4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate has a molecular weight of 248.34 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 134855169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).