[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-cyanophenoxy)thian-3-yl] acetate

C18H19NO7S — CID 67830769

IUPAC[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-cyanophenoxy)thian-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](Oc2ccc(C#N)cc2)SC[C@H]1OC(C)=O
InChIInChI=1S/C18H19NO7S/c1-10(20)23-15-9-27-18(26-14-6-4-13(8-19)5-7-14)17(25-12(3)22)16(15)24-11(2)21/h4-7,15-18H,9H2,1-3H3/t15-,16+,17-,18+/m1/s1
InChIKeyBNPJBPDESDRIFD-XDNAFOTISA-N
MW393.42 g/mol
LogP1.81
Rot. Bonds5

About [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-cyanophenoxy)thian-3-yl] acetate

[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-cyanophenoxy)thian-3-yl] acetate (PubChem CID 67830769) has the molecular formula C18H19NO7S and a molecular weight of 393.42 g/mol. Its IUPAC name is [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-cyanophenoxy)thian-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-cyanophenoxy)thian-3-yl] acetate
PubChem CID67830769
Molecular FormulaC18H19NO7S
Molecular Weight393.42 g/mol
Exact Mass393.09
IUPAC Name[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-cyanophenoxy)thian-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](Oc2ccc(C#N)cc2)SC[C@H]1OC(C)=O
InChIInChI=1S/C18H19NO7S/c1-10(20)23-15-9-27-18(26-14-6-4-13(8-19)5-7-14)17(25-12(3)22)16(15)24-11(2)21/h4-7,15-18H,9H2,1-3H3/t15-,16+,17-,18+/m1/s1
InChIKeyBNPJBPDESDRIFD-XDNAFOTISA-N
XLogP1.81
TPSA111.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.81
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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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-cyanophenoxy)thian-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-cyanophenoxy)thian-3-yl] acetate (CID 67830769) is [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-cyanophenoxy)thian-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-cyanophenoxy)thian-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-cyanophenoxy)thian-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](Oc2ccc(C#N)cc2)SC[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-cyanophenoxy)thian-3-yl] acetate?
The InChIKey is BNPJBPDESDRIFD-XDNAFOTISA-N. The full InChI is InChI=1S/C18H19NO7S/c1-10(20)23-15-9-27-18(26-14-6-4-13(8-19)5-7-14)17(25-12(3)22)16(15)24-11(2)21/h4-7,15-18H,9H2,1-3H3/t15-,16+,17-,18+/m1/s1.
What are the key properties of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-cyanophenoxy)thian-3-yl] acetate?
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-cyanophenoxy)thian-3-yl] acetate has a molecular weight of 393.42 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-cyanophenoxy)thian-3-yl] acetate is sourced from PubChem (CID 67830769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).