[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbothioylamino]oxan-2-yl]methyl acetate

C21H24ClNO10S — CID 124919690

IUPAC[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbothioylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](NC(=S)Oc2ccc(Cl)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H24ClNO10S/c1-10(24)28-9-16-17(29-11(2)25)18(30-12(3)26)19(31-13(4)27)20(33-16)23-21(34)32-15-7-5-14(22)6-8-15/h5-8,16-20H,9H2,1-4H3,(H,23,34)/t16-,17-,18+,19+,20-/m0/s1
InChIKeyBJNLCTXPPRPFFK-OMZCGLGVSA-N
MW517.94 g/mol
LogP1.68
Rot. Bonds7

About [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbothioylamino]oxan-2-yl]methyl acetate

[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbothioylamino]oxan-2-yl]methyl acetate (PubChem CID 124919690) has the molecular formula C21H24ClNO10S and a molecular weight of 517.94 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbothioylamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbothioylamino]oxan-2-yl]methyl acetate
PubChem CID124919690
Molecular FormulaC21H24ClNO10S
Molecular Weight517.94 g/mol
Exact Mass517.08
IUPAC Name[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbothioylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](NC(=S)Oc2ccc(Cl)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H24ClNO10S/c1-10(24)28-9-16-17(29-11(2)25)18(30-12(3)26)19(31-13(4)27)20(33-16)23-21(34)32-15-7-5-14(22)6-8-15/h5-8,16-20H,9H2,1-4H3,(H,23,34)/t16-,17-,18+,19+,20-/m0/s1
InChIKeyBJNLCTXPPRPFFK-OMZCGLGVSA-N
XLogP1.68
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.94
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbonylamino]oxan-2-yl]methyl acetate
CID 102140740
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate
CID 101089617
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 15928189
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 2825771
[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 129449139
[3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 3907785
[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 124922572
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-chlorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 124837344
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(phenylcarbamothioylamino)oxolan-2-yl]methyl acetate
CID 101089615
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate
CID 102461635
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
CID 23245602
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-fluoroanilino)carbamothioylamino]oxan-2-yl]methyl acetate
CID 44581228

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbothioylamino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbothioylamino]oxan-2-yl]methyl acetate (CID 124919690) is [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbothioylamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbothioylamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbothioylamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](NC(=S)Oc2ccc(Cl)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbothioylamino]oxan-2-yl]methyl acetate?
The InChIKey is BJNLCTXPPRPFFK-OMZCGLGVSA-N. The full InChI is InChI=1S/C21H24ClNO10S/c1-10(24)28-9-16-17(29-11(2)25)18(30-12(3)26)19(31-13(4)27)20(33-16)23-21(34)32-15-7-5-14(22)6-8-15/h5-8,16-20H,9H2,1-4H3,(H,23,34)/t16-,17-,18+,19+,20-/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbothioylamino]oxan-2-yl]methyl acetate?
[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbothioylamino]oxan-2-yl]methyl acetate has a molecular weight of 517.94 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbothioylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 124919690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).