(1S,4S,5R,7R,8R)-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octane-4,8-diol

C12H13NO5S2 — CID 101080751

IUPAC(1S,4S,5R,7R,8R)-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octane-4,8-diol
SMILESO=[N+]([O-])c1ccc(S[C@H]2O[C@H]3[C@@H](O)[C@@H]2SC[C@H]3O)cc1
InChIInChI=1S/C12H13NO5S2/c14-8-5-19-11-9(15)10(8)18-12(11)20-7-3-1-6(2-4-7)13(16)17/h1-4,8-12,14-15H,5H2/t8-,9-,10-,11+,12-/m1/s1
InChIKeyPMASJMHQGMVEFX-PZWNZHSQSA-N
MW315.37 g/mol
LogP1.25
Rot. Bonds3

About (1S,4S,5R,7R,8R)-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octane-4,8-diol

(1S,4S,5R,7R,8R)-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octane-4,8-diol (PubChem CID 101080751) has the molecular formula C12H13NO5S2 and a molecular weight of 315.37 g/mol. Its IUPAC name is (1S,4S,5R,7R,8R)-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octane-4,8-diol.

Molecular Properties

Compound Name(1S,4S,5R,7R,8R)-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octane-4,8-diol
PubChem CID101080751
Molecular FormulaC12H13NO5S2
Molecular Weight315.37 g/mol
Exact Mass315.02
IUPAC Name(1S,4S,5R,7R,8R)-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octane-4,8-diol
SMILESO=[N+]([O-])c1ccc(S[C@H]2O[C@H]3[C@@H](O)[C@@H]2SC[C@H]3O)cc1
InChIInChI=1S/C12H13NO5S2/c14-8-5-19-11-9(15)10(8)18-12(11)20-7-3-1-6(2-4-7)13(16)17/h1-4,8-12,14-15H,5H2/t8-,9-,10-,11+,12-/m1/s1
InChIKeyPMASJMHQGMVEFX-PZWNZHSQSA-N
XLogP1.25
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,7R,8R)-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octane-4,8-diol?
The IUPAC name of (1S,4S,5R,7R,8R)-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octane-4,8-diol (CID 101080751) is (1S,4S,5R,7R,8R)-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octane-4,8-diol.
What is the SMILES notation for (1S,4S,5R,7R,8R)-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octane-4,8-diol?
The canonical SMILES for (1S,4S,5R,7R,8R)-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octane-4,8-diol is O=[N+]([O-])c1ccc(S[C@H]2O[C@H]3[C@@H](O)[C@@H]2SC[C@H]3O)cc1.
What is the InChIKey of (1S,4S,5R,7R,8R)-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octane-4,8-diol?
The InChIKey is PMASJMHQGMVEFX-PZWNZHSQSA-N. The full InChI is InChI=1S/C12H13NO5S2/c14-8-5-19-11-9(15)10(8)18-12(11)20-7-3-1-6(2-4-7)13(16)17/h1-4,8-12,14-15H,5H2/t8-,9-,10-,11+,12-/m1/s1.
What are the key properties of (1S,4S,5R,7R,8R)-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octane-4,8-diol?
(1S,4S,5R,7R,8R)-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octane-4,8-diol has a molecular weight of 315.37 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,7R,8R)-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octane-4,8-diol is sourced from PubChem (CID 101080751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).