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

C12H15ClO2S — CID 40534389

IUPAC(11S)-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?/m1/s1
InChIKeyBWNCZALTXQSFOM-VOMCLLRMSA-N
MW258.77 g/mol
LogP2.65
Rot. Bonds

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

(11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide (PubChem CID 40534389) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is (11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide.

Molecular Properties

Compound Name(11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide
PubChem CID40534389
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Name(11S)-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?/m1/s1
InChIKeyBWNCZALTXQSFOM-VOMCLLRMSA-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

(1R,6R,7S)-7-chloro-11,11-dimethyl-8λ6-thiatricyclo[4.3.3.01,6]dodec-3-ene 8,8-dioxide
CID 98164170
(11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]tridecane 12,12-dioxide
CID 94037105
(1R,7S,12R)-12-chloro-13λ6-thiatricyclo[5.4.3.01,7]tetradecane 13,13-dioxide
CID 100895874
(1S,6R,11R)-11-chloro-3-methyl-12λ6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide
CID 98163671
(1S,6R,11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-2,4-diene 12,12-dioxide
CID 92526025
(1R,6R)-8λ6-thiatricyclo[4.3.2.01,6]undeca-3,10-diene 8,8-dioxide
CID 98162256
tricyclo[4.4.1.01,6]undeca-3,8-diene-11-carboxylic acid
CID 11074200
tricyclo[4.3.3.01,6]dodec-3-ene
CID 14114531
methyl N-(7-tricyclo[4.2.1.01,6]non-3-enyl)carbamate
CID 130011563
(1R,6S,11R)-11-methyl-12-thiatricyclo[4.4.3.01,6]tridec-3-ene
CID 94034911
(1S,6S)-3-oxatricyclo[4.4.4.01,6]tetradec-8-ene-2,4-dione
CID 98164295
12-nitroso-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene
CID 90482420

Frequently Asked Questions

What is the IUPAC name of (11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide?
The IUPAC name of (11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide (CID 40534389) is (11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide.
What is the SMILES notation for (11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide?
The canonical SMILES for (11S)-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 (11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide?
The InChIKey is BWNCZALTXQSFOM-VOMCLLRMSA-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?/m1/s1.
What are the key properties of (11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide?
(11S)-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 (11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide is sourced from PubChem (CID 40534389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).