(1R,2R,3S,6S,7R)-5,8-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide

C8H6Cl2O2S2 — CID 11097571

IUPAC(1R,2R,3S,6S,7R)-5,8-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
SMILESO=S1C2C=C(Cl)[C@H]1[C@H]1C(Cl)=C[S@](=O)[C@@H]21
InChIInChI=1S/C8H6Cl2O2S2/c9-3-1-5-8-6(7(3)14(5)12)4(10)2-13(8)11/h1-2,5-8H/t5?,6-,7+,8+,13+,14?/m1/s1
InChIKeyWXIRXGBPWNQEBA-SCPBGFKNSA-N
MW269.17 g/mol
LogP1.45
Rot. Bonds

About (1R,2R,3S,6S,7R)-5,8-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide

(1R,2R,3S,6S,7R)-5,8-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide (PubChem CID 11097571) has the molecular formula C8H6Cl2O2S2 and a molecular weight of 269.17 g/mol. Its IUPAC name is (1R,2R,3S,6S,7R)-5,8-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide.

Molecular Properties

Compound Name(1R,2R,3S,6S,7R)-5,8-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
PubChem CID11097571
Molecular FormulaC8H6Cl2O2S2
Molecular Weight269.17 g/mol
Exact Mass267.92
IUPAC Name(1R,2R,3S,6S,7R)-5,8-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
SMILESO=S1C2C=C(Cl)[C@H]1[C@H]1C(Cl)=C[S@](=O)[C@@H]21
InChIInChI=1S/C8H6Cl2O2S2/c9-3-1-5-8-6(7(3)14(5)12)4(10)2-13(8)11/h1-2,5-8H/t5?,6-,7+,8+,13+,14?/m1/s1
InChIKeyWXIRXGBPWNQEBA-SCPBGFKNSA-N
XLogP1.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2R,3S,6S,7R)-5,8-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide with MolForge

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Related Compounds

(1S,2S,6S,7R)-3lambda4,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
CID 15785532
(+/-)-2,4-Dichloro-cis-3a,4,7,7a-tetrahydro-cis-4,7-epithio-1-benzothiophene-trans-1-syn-8-dioxide
CID 139190097
(1R,2R,3S,6S,7R)-7-chloro-4-methyl-3lambda4,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
CID 10890281
(1R,2R,3S,6S,7S)-4-chloro-7-methyl-3lambda4,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
CID 10890282
(1R,2R,6S,7R)-4,7-dichloro-3,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide
CID 10890423
(1R,2R,3R,6S,7R)-7-chloro-3lambda4,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
CID 10922476
(1S,2S,3R,6S,7R)-3lambda4,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
CID 10976506
(1R,2R,3S,6S,7R)-4,7-dichloro-3lambda4,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
CID 11011019
(1R,2R,6S,7R)-5,8-dichloro-3,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide
CID 11043257
(1S,2S,3S,6S,7R)-3lambda4,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
CID 11127296
(1S,2S,3R,6R,7R)-1,2,4,7-tetrachloro-3lambda4,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
CID 11759539
(1R,2R,3S,6R,7S)-4-chloro-3lambda4,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
CID 11770413

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6S,7R)-5,8-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide?
The IUPAC name of (1R,2R,3S,6S,7R)-5,8-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide (CID 11097571) is (1R,2R,3S,6S,7R)-5,8-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide.
What is the SMILES notation for (1R,2R,3S,6S,7R)-5,8-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide?
The canonical SMILES for (1R,2R,3S,6S,7R)-5,8-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide is O=S1C2C=C(Cl)[C@H]1[C@H]1C(Cl)=C[S@](=O)[C@@H]21.
What is the InChIKey of (1R,2R,3S,6S,7R)-5,8-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide?
The InChIKey is WXIRXGBPWNQEBA-SCPBGFKNSA-N. The full InChI is InChI=1S/C8H6Cl2O2S2/c9-3-1-5-8-6(7(3)14(5)12)4(10)2-13(8)11/h1-2,5-8H/t5?,6-,7+,8+,13+,14?/m1/s1.
What are the key properties of (1R,2R,3S,6S,7R)-5,8-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide?
(1R,2R,3S,6S,7R)-5,8-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide has a molecular weight of 269.17 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6S,7R)-5,8-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide is sourced from PubChem (CID 11097571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).