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

C8H6Cl2O2S2 — CID 139190097

IUPAC(1R,2R,3S,6S,7R,10S)-4,7-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
SMILESO=[S@@]1C(Cl)=C[C@H]2[C@@H]1[C@H]1C=C[C@]2(Cl)[S@]1=O
InChIInChI=1S/C8H6Cl2O2S2/c9-6-3-4-7(13(6)11)5-1-2-8(4,10)14(5)12/h1-5,7H/t4-,5+,7+,8-,13+,14-/m0/s1
InChIKeyMTOYJNGIEIMWGG-KXRVEDGTSA-N
MW269.17 g/mol
LogP1.45
Rot. Bonds

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

(1R,2R,3S,6S,7R,10S)-4,7-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide (PubChem CID 139190097) has the molecular formula C8H6Cl2O2S2 and a molecular weight of 269.17 g/mol. Its IUPAC name is (1R,2R,3S,6S,7R,10S)-4,7-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,10S)-4,7-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
PubChem CID139190097
Molecular FormulaC8H6Cl2O2S2
Molecular Weight269.17 g/mol
Exact Mass267.92
IUPAC Name(1R,2R,3S,6S,7R,10S)-4,7-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
SMILESO=[S@@]1C(Cl)=C[C@H]2[C@@H]1[C@H]1C=C[C@]2(Cl)[S@]1=O
InChIInChI=1S/C8H6Cl2O2S2/c9-6-3-4-7(13(6)11)5-1-2-8(4,10)14(5)12/h1-5,7H/t4-,5+,7+,8-,13+,14-/m0/s1
InChIKeyMTOYJNGIEIMWGG-KXRVEDGTSA-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

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,6S,7R,10S)-4,7-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
(1S,2S,6R,7R)-3,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide
CID 101238117
(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
(1R,2R,3S,6S,7R)-5,8-dichloro-3lambda4,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
CID 11097571
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6S,7R,10S)-4,7-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,10S)-4,7-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide (CID 139190097) is (1R,2R,3S,6S,7R,10S)-4,7-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,10S)-4,7-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,10S)-4,7-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide is O=[S@@]1C(Cl)=C[C@H]2[C@@H]1[C@H]1C=C[C@]2(Cl)[S@]1=O.
What is the InChIKey of (1R,2R,3S,6S,7R,10S)-4,7-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide?
The InChIKey is MTOYJNGIEIMWGG-KXRVEDGTSA-N. The full InChI is InChI=1S/C8H6Cl2O2S2/c9-6-3-4-7(13(6)11)5-1-2-8(4,10)14(5)12/h1-5,7H/t4-,5+,7+,8-,13+,14-/m0/s1.
What are the key properties of (1R,2R,3S,6S,7R,10S)-4,7-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide?
(1R,2R,3S,6S,7R,10S)-4,7-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,10S)-4,7-dichloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide is sourced from PubChem (CID 139190097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).