(1R,2S,6R,7S)-5-sulfanylidene-10-oxa-4-thiatricyclo[5.2.1.02,6]decan-3-one

C8H8O2S2 — CID 3080116

IUPAC(1R,2S,6R,7S)-5-sulfanylidene-10-oxa-4-thiatricyclo[5.2.1.02,6]decan-3-one
SMILESO=C1SC(=S)[C@@H]2[C@H]1[C@H]1CC[C@@H]2O1
InChIInChI=1S/C8H8O2S2/c9-7-5-3-1-2-4(10-3)6(5)8(11)12-7/h3-6H,1-2H2/t3-,4+,5-,6+/m1/s1
InChIKeyALUWTIWXGXZDKB-MOJAZDJTSA-N
MW200.28 g/mol
LogP1.38
Rot. Bonds

About (1R,2S,6R,7S)-5-sulfanylidene-10-oxa-4-thiatricyclo[5.2.1.02,6]decan-3-one

(1R,2S,6R,7S)-5-sulfanylidene-10-oxa-4-thiatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 3080116) has the molecular formula C8H8O2S2 and a molecular weight of 200.28 g/mol. Its IUPAC name is (1R,2S,6R,7S)-5-sulfanylidene-10-oxa-4-thiatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-5-sulfanylidene-10-oxa-4-thiatricyclo[5.2.1.02,6]decan-3-one
PubChem CID3080116
Molecular FormulaC8H8O2S2
Molecular Weight200.28 g/mol
Exact Mass200.00
IUPAC Name(1R,2S,6R,7S)-5-sulfanylidene-10-oxa-4-thiatricyclo[5.2.1.02,6]decan-3-one
SMILESO=C1SC(=S)[C@@H]2[C@H]1[C@H]1CC[C@@H]2O1
InChIInChI=1S/C8H8O2S2/c9-7-5-3-1-2-4(10-3)6(5)8(11)12-7/h3-6H,1-2H2/t3-,4+,5-,6+/m1/s1
InChIKeyALUWTIWXGXZDKB-MOJAZDJTSA-N
XLogP1.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-5-sulfanylidene-10-oxa-4-thiatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of (1R,2S,6R,7S)-5-sulfanylidene-10-oxa-4-thiatricyclo[5.2.1.02,6]decan-3-one (CID 3080116) is (1R,2S,6R,7S)-5-sulfanylidene-10-oxa-4-thiatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for (1R,2S,6R,7S)-5-sulfanylidene-10-oxa-4-thiatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for (1R,2S,6R,7S)-5-sulfanylidene-10-oxa-4-thiatricyclo[5.2.1.02,6]decan-3-one is O=C1SC(=S)[C@@H]2[C@H]1[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1R,2S,6R,7S)-5-sulfanylidene-10-oxa-4-thiatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is ALUWTIWXGXZDKB-MOJAZDJTSA-N. The full InChI is InChI=1S/C8H8O2S2/c9-7-5-3-1-2-4(10-3)6(5)8(11)12-7/h3-6H,1-2H2/t3-,4+,5-,6+/m1/s1.
What are the key properties of (1R,2S,6R,7S)-5-sulfanylidene-10-oxa-4-thiatricyclo[5.2.1.02,6]decan-3-one?
(1R,2S,6R,7S)-5-sulfanylidene-10-oxa-4-thiatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 200.28 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-5-sulfanylidene-10-oxa-4-thiatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 3080116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).