[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(difluoromethylidene)thian-2-yl]methyl acetate

C15H18F2O8S — CID 58895862

IUPAC[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(difluoromethylidene)thian-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1SC(=C(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H18F2O8S/c1-6(18)22-5-10-11(23-7(2)19)12(24-8(3)20)13(25-9(4)21)14(26-10)15(16)17/h10-13H,5H2,1-4H3/t10-,11-,12+,13-/m1/s1
InChIKeyURJCKPQNSVCTHL-FVCCEPFGSA-N
MW396.36 g/mol
LogP1.57
Rot. Bonds5

About [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(difluoromethylidene)thian-2-yl]methyl acetate

[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(difluoromethylidene)thian-2-yl]methyl acetate (PubChem CID 58895862) has the molecular formula C15H18F2O8S and a molecular weight of 396.36 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(difluoromethylidene)thian-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(difluoromethylidene)thian-2-yl]methyl acetate
PubChem CID58895862
Molecular FormulaC15H18F2O8S
Molecular Weight396.36 g/mol
Exact Mass396.07
IUPAC Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(difluoromethylidene)thian-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1SC(=C(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H18F2O8S/c1-6(18)22-5-10-11(23-7(2)19)12(24-8(3)20)13(25-9(4)21)14(26-10)15(16)17/h10-13H,5H2,1-4H3/t10-,11-,12+,13-/m1/s1
InChIKeyURJCKPQNSVCTHL-FVCCEPFGSA-N
XLogP1.57
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5S)-3,4,5-triacetyloxythiolan-2-yl]methyl acetate
CID 124541593
[(2S,3S,4R,5R,6S)-3,4,5,6-tetraacetyloxythian-2-yl]methyl acetate
CID 124865468
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxan-2-yl]methyl acetate
CID 11290867
[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-aminophenoxy)thian-2-yl]methyl acetate
CID 69200276
[(2R,3R,4R)-3,4-diacetyloxy-5-hydroxyiminooxan-2-yl]methyl acetate
CID 173430967
(6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate
CID 123521750
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[3,4,6-triacetyloxy-5-[(2-aminoacetyl)amino]thian-2-yl]methyl acetate
CID 118371255
[(4R,5S,6S,7R)-4,5,6-triacetyloxy-3-methoxy-4,5,6,7-tetrahydrooxazepin-7-yl]methyl acetate
CID 11079295
(3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate
CID 146163214
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[3-[2-methyl-3-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxy]-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxymethyl]propoxy]propyl]thian-2-yl]methyl acetate
CID 173111883

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(difluoromethylidene)thian-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(difluoromethylidene)thian-2-yl]methyl acetate (CID 58895862) is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(difluoromethylidene)thian-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(difluoromethylidene)thian-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(difluoromethylidene)thian-2-yl]methyl acetate is CC(=O)OC[C@H]1SC(=C(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(difluoromethylidene)thian-2-yl]methyl acetate?
The InChIKey is URJCKPQNSVCTHL-FVCCEPFGSA-N. The full InChI is InChI=1S/C15H18F2O8S/c1-6(18)22-5-10-11(23-7(2)19)12(24-8(3)20)13(25-9(4)21)14(26-10)15(16)17/h10-13H,5H2,1-4H3/t10-,11-,12+,13-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(difluoromethylidene)thian-2-yl]methyl acetate?
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(difluoromethylidene)thian-2-yl]methyl acetate has a molecular weight of 396.36 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(difluoromethylidene)thian-2-yl]methyl acetate is sourced from PubChem (CID 58895862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).