[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate

C10H15NO3S — CID 157108957

IUPAC[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)[C@H](C)CO[C@@H]1N=C=S
InChIInChI=1S/C10H15NO3S/c1-6-4-13-10(11-5-15)9(7(6)2)14-8(3)12/h6-7,9-10H,4H2,1-3H3/t6-,7-,9+,10+/m1/s1
InChIKeyQIWAQXOLZGDYPI-XFFJFQIUSA-N
MW229.30 g/mol
LogP1.65
Rot. Bonds2

About [(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate

[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate (PubChem CID 157108957) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate
PubChem CID157108957
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)[C@H](C)CO[C@@H]1N=C=S
InChIInChI=1S/C10H15NO3S/c1-6-4-13-10(11-5-15)9(7(6)2)14-8(3)12/h6-7,9-10H,4H2,1-3H3/t6-,7-,9+,10+/m1/s1
InChIKeyQIWAQXOLZGDYPI-XFFJFQIUSA-N
XLogP1.65
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate
CID 58265385
[(3R,4S,5R)-4,5-bis[(2-deuterioacetyl)oxy]-6-isothiocyanatooxan-3-yl] 2-deuterioacetate
CID 141226202
[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-isothiocyanato-2-(thiocyanatomethyl)oxan-3-yl] acetate
CID 101063858
[(7S)-2,6,7-trimethyl-3a,5,6,7,8,8a-hexahydrooxepino[3,2-d][1,3]oxazol-8-yl] acetate
CID 163894504
(2,3,5-trimethylcyclopentyl) acetate
CID 131862740
(4-isothiocyanatocyclohexyl) acetate
CID 10631845
[2-(hydroxymethyl)-4-methyloxolan-3-yl] acetate
CID 23562413
[(2R,3S,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxy-2-phenylsulfanyloxepan-3-yl] acetate
CID 58510395
[(3R,5S,6S)-4,5-diacetyloxy-6-[2-(sulfanylidenemethylidene)hydrazinyl]oxan-3-yl] acetate
CID 135050904
[(2S,3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
CID 98172577
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
CID 11474711
[(2R,3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
CID 124525771

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate (CID 157108957) is [(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](C)[C@H](C)CO[C@@H]1N=C=S.
What is the InChIKey of [(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is QIWAQXOLZGDYPI-XFFJFQIUSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-6-4-13-10(11-5-15)9(7(6)2)14-8(3)12/h6-7,9-10H,4H2,1-3H3/t6-,7-,9+,10+/m1/s1.
What are the key properties of [(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate?
[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 229.30 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 157108957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).