(11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide

C12H15ClO2S — CID 40500954

IUPAC(11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide
SMILESO=S1(=O)CC23CC=CCC2(CC=CC3)[C@H]1Cl
InChIInChI=1S/C12H15ClO2S/c13-10-12-7-3-1-5-11(12,6-2-4-8-12)9-16(10,14)15/h1-4,10H,5-9H2/t10-,11?,12?/m0/s1
InChIKeyBWNCZALTXQSFOM-UNXYVOJBSA-N
MW258.77 g/mol
LogP2.65
Rot. Bonds

About (11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide

(11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide (PubChem CID 40500954) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is (11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide.

Molecular Properties

Compound Name(11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide
PubChem CID40500954
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Name(11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide
SMILESO=S1(=O)CC23CC=CCC2(CC=CC3)[C@H]1Cl
InChIInChI=1S/C12H15ClO2S/c13-10-12-7-3-1-5-11(12,6-2-4-8-12)9-16(10,14)15/h1-4,10H,5-9H2/t10-,11?,12?/m0/s1
InChIKeyBWNCZALTXQSFOM-UNXYVOJBSA-N
XLogP2.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.65
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

4alpha,8alpha-(Methanothiomethano)naphthalene, 1,4,5,8-tetrahydro-, 10,10-dioxide
CID 140288
9-Chloro-1,2,3,4-tetrahydro-4a,8a-(methanothiomethano)naphthalene-10,10-dione
CID 289626
9-Chloro-1,4,5,8-tetrahydro-4a,8a-(methanothiomethano)naphthalene 10,10-dioxide
CID 282135
(1R,3AR,7AS)-1-Chloro-3A,7A-dimethyl-1,3,3A,4,7,7A-hexahydro-2-benzothiophene 2,2-dioxide
CID 24213050
(11S)-11-chloro-12lambda6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide
CID 40534389
7-Chloro-8lambda6-thiatricyclo[4.3.2.01,6]undec-3-ene 8,8-dioxide
CID 90481950
11-Chloro-12lambda6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide
CID 90482017
12-Chloro-13lambda6-thiatricyclo[5.4.3.01,7]tetradeca-8,10-diene 13,13-dioxide
CID 90482168
7-Chloro-8lambda6-thiatricyclo[4.3.3.01,6]dodec-3-ene 8,8-dioxide
CID 90482342
11-Chloro-3-methyl-12lambda6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide
CID 90482406
(1S,6R,11R)-11-chloro-12lambda6-thiatricyclo[4.4.3.01,6]trideca-2,4-diene 12,12-dioxide
CID 92253327
(1R,6S,11R)-11-chloro-12lambda6-thiatricyclo[4.4.3.01,6]trideca-2,4-diene 12,12-dioxide
CID 92253329

Frequently Asked Questions

What is the IUPAC name of (11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide?
The IUPAC name of (11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide (CID 40500954) is (11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide.
What is the SMILES notation for (11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide?
The canonical SMILES for (11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide is O=S1(=O)CC23CC=CCC2(CC=CC3)[C@H]1Cl.
What is the InChIKey of (11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide?
The InChIKey is BWNCZALTXQSFOM-UNXYVOJBSA-N. The full InChI is InChI=1S/C12H15ClO2S/c13-10-12-7-3-1-5-11(12,6-2-4-8-12)9-16(10,14)15/h1-4,10H,5-9H2/t10-,11?,12?/m0/s1.
What are the key properties of (11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide?
(11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide has a molecular weight of 258.77 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide is sourced from PubChem (CID 40500954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).