(1S,2R,5S)-2-(5,7-dichloro-6-methyl-2-sulfanylidene-1,3-benzoxazol-3-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one

C14H11Cl2NO4S — CID 98675260

IUPAC(1S,2R,5S)-2-(5,7-dichloro-6-methyl-2-sulfanylidene-1,3-benzoxazol-3-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCc1c(Cl)cc2c(oc(=S)n2[C@@H]2CC(=O)[C@H]3OC[C@H]2O3)c1Cl
InChIInChI=1S/C14H11Cl2NO4S/c1-5-6(15)2-8-12(11(5)16)21-14(22)17(8)7-3-9(18)13-19-4-10(7)20-13/h2,7,10,13H,3-4H2,1H3/t7-,10-,13+/m1/s1
InChIKeyRBPUDUPCQGACEW-OHILOLKFSA-N
MW360.22 g/mol
LogP3.83
Rot. Bonds1

About (1S,2R,5S)-2-(5,7-dichloro-6-methyl-2-sulfanylidene-1,3-benzoxazol-3-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one

(1S,2R,5S)-2-(5,7-dichloro-6-methyl-2-sulfanylidene-1,3-benzoxazol-3-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 98675260) has the molecular formula C14H11Cl2NO4S and a molecular weight of 360.22 g/mol. Its IUPAC name is (1S,2R,5S)-2-(5,7-dichloro-6-methyl-2-sulfanylidene-1,3-benzoxazol-3-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,2R,5S)-2-(5,7-dichloro-6-methyl-2-sulfanylidene-1,3-benzoxazol-3-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID98675260
Molecular FormulaC14H11Cl2NO4S
Molecular Weight360.22 g/mol
Exact Mass358.98
IUPAC Name(1S,2R,5S)-2-(5,7-dichloro-6-methyl-2-sulfanylidene-1,3-benzoxazol-3-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCc1c(Cl)cc2c(oc(=S)n2[C@@H]2CC(=O)[C@H]3OC[C@H]2O3)c1Cl
InChIInChI=1S/C14H11Cl2NO4S/c1-5-6(15)2-8-12(11(5)16)21-14(22)17(8)7-3-9(18)13-19-4-10(7)20-13/h2,7,10,13H,3-4H2,1H3/t7-,10-,13+/m1/s1
InChIKeyRBPUDUPCQGACEW-OHILOLKFSA-N
XLogP3.83
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-2-(5,7-dichloro-6-methyl-2-sulfanylidene-1,3-benzoxazol-3-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,2R,5S)-2-(5,7-dichloro-6-methyl-2-sulfanylidene-1,3-benzoxazol-3-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 98675260) is (1S,2R,5S)-2-(5,7-dichloro-6-methyl-2-sulfanylidene-1,3-benzoxazol-3-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,2R,5S)-2-(5,7-dichloro-6-methyl-2-sulfanylidene-1,3-benzoxazol-3-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,2R,5S)-2-(5,7-dichloro-6-methyl-2-sulfanylidene-1,3-benzoxazol-3-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one is Cc1c(Cl)cc2c(oc(=S)n2[C@@H]2CC(=O)[C@H]3OC[C@H]2O3)c1Cl.
What is the InChIKey of (1S,2R,5S)-2-(5,7-dichloro-6-methyl-2-sulfanylidene-1,3-benzoxazol-3-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is RBPUDUPCQGACEW-OHILOLKFSA-N. The full InChI is InChI=1S/C14H11Cl2NO4S/c1-5-6(15)2-8-12(11(5)16)21-14(22)17(8)7-3-9(18)13-19-4-10(7)20-13/h2,7,10,13H,3-4H2,1H3/t7-,10-,13+/m1/s1.
What are the key properties of (1S,2R,5S)-2-(5,7-dichloro-6-methyl-2-sulfanylidene-1,3-benzoxazol-3-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,2R,5S)-2-(5,7-dichloro-6-methyl-2-sulfanylidene-1,3-benzoxazol-3-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 360.22 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-2-(5,7-dichloro-6-methyl-2-sulfanylidene-1,3-benzoxazol-3-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 98675260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).