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

C8H7ClO2S2 — CID 10922476

IUPAC(1R,2R,3R,6S,7R)-7-chloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
SMILESO=S1C2C=C[C@@]1(Cl)[C@H]1C=C[S@@](=O)[C@@H]21
InChIInChI=1S/C8H7ClO2S2/c9-8-3-1-6(13(8)11)7-5(8)2-4-12(7)10/h1-7H/t5-,6?,7+,8-,12+,13?/m0/s1
InChIKeyABVFEVQUROVDQT-RRJMFTMOSA-N
MW234.73 g/mol
LogP0.88
Rot. Bonds

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

(1R,2R,3R,6S,7R)-7-chloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide (PubChem CID 10922476) has the molecular formula C8H7ClO2S2 and a molecular weight of 234.73 g/mol. Its IUPAC name is (1R,2R,3R,6S,7R)-7-chloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide.

Molecular Properties

Compound Name(1R,2R,3R,6S,7R)-7-chloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
PubChem CID10922476
Molecular FormulaC8H7ClO2S2
Molecular Weight234.73 g/mol
Exact Mass233.96
IUPAC Name(1R,2R,3R,6S,7R)-7-chloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
SMILESO=S1C2C=C[C@@]1(Cl)[C@H]1C=C[S@@](=O)[C@@H]21
InChIInChI=1S/C8H7ClO2S2/c9-8-3-1-6(13(8)11)7-5(8)2-4-12(7)10/h1-7H/t5-,6?,7+,8-,12+,13?/m0/s1
InChIKeyABVFEVQUROVDQT-RRJMFTMOSA-N
XLogP0.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 50.88
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'}

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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,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide
CID 15785534
(1S,2S,6R,7R)-3,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide
CID 101238117
(+/-)-2,4-Dichloro-cis-3a,4,7,7a-tetrahydro-cis-4,7-epithio-1-benzothiophene-trans-1-syn-8-dioxide
CID 139190097
(1S,2S,3R,6R,7R)-4,7-dimethyl-3lambda4,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
CID 10823261
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,6S,7R)-7-chloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide?
The IUPAC name of (1R,2R,3R,6S,7R)-7-chloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide (CID 10922476) is (1R,2R,3R,6S,7R)-7-chloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide.
What is the SMILES notation for (1R,2R,3R,6S,7R)-7-chloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide?
The canonical SMILES for (1R,2R,3R,6S,7R)-7-chloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide is O=S1C2C=C[C@@]1(Cl)[C@H]1C=C[S@@](=O)[C@@H]21.
What is the InChIKey of (1R,2R,3R,6S,7R)-7-chloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide?
The InChIKey is ABVFEVQUROVDQT-RRJMFTMOSA-N. The full InChI is InChI=1S/C8H7ClO2S2/c9-8-3-1-6(13(8)11)7-5(8)2-4-12(7)10/h1-7H/t5-,6?,7+,8-,12+,13?/m0/s1.
What are the key properties of (1R,2R,3R,6S,7R)-7-chloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide?
(1R,2R,3R,6S,7R)-7-chloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide has a molecular weight of 234.73 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,6S,7R)-7-chloro-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide is sourced from PubChem (CID 10922476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).