(1S,6R,11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-2,4-diene 12,12-dioxide

C12H15ClO2S — CID 92526025

IUPAC(1S,6R,11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-2,4-diene 12,12-dioxide
SMILESO=S1(=O)C[C@]23C=CC=C[C@]2(CCCC3)[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/h1,3,5,7,10H,2,4,6,8-9H2/t10-,11-,12+/m1/s1
InChIKeyGPAIKHSCWSQBTK-UTUOFQBUSA-N
MW258.77 g/mol
LogP2.65
Rot. Bonds

About (1S,6R,11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-2,4-diene 12,12-dioxide

(1S,6R,11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-2,4-diene 12,12-dioxide (PubChem CID 92526025) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is (1S,6R,11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-2,4-diene 12,12-dioxide.

Molecular Properties

Compound Name(1S,6R,11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-2,4-diene 12,12-dioxide
PubChem CID92526025
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Name(1S,6R,11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-2,4-diene 12,12-dioxide
SMILESO=S1(=O)C[C@]23C=CC=C[C@]2(CCCC3)[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/h1,3,5,7,10H,2,4,6,8-9H2/t10-,11-,12+/m1/s1
InChIKeyGPAIKHSCWSQBTK-UTUOFQBUSA-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'}

Analyze (1S,6R,11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-2,4-diene 12,12-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,7S)-13λ6-thiatricyclo[5.4.3.01,7]tetradeca-8,10-diene 13,13-dioxide
CID 98162129
(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
(11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide
CID 40534389
(E)-bis(12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl)diazene
CID 134081582
(1R,6R,11S)-12-bromotricyclo[4.4.3.01,6]trideca-2,4,12-trien-11-ol
CID 98162631
spiro[4.14]nonadeca-1,3-diene
CID 59742110
spiro[4.10]pentadeca-1,3-diene
CID 59741946
spiro[4.7]dodeca-1,3-diene
CID 59742087
(3aS,7aR)-1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-1-benzothiophen-3a-ol
CID 639732
1-[(2R)-1,1-dioxothietan-2-yl]cyclohexan-1-amine
CID 46204799

Frequently Asked Questions

What is the IUPAC name of (1S,6R,11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-2,4-diene 12,12-dioxide?
The IUPAC name of (1S,6R,11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-2,4-diene 12,12-dioxide (CID 92526025) is (1S,6R,11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-2,4-diene 12,12-dioxide.
What is the SMILES notation for (1S,6R,11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-2,4-diene 12,12-dioxide?
The canonical SMILES for (1S,6R,11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-2,4-diene 12,12-dioxide is O=S1(=O)C[C@]23C=CC=C[C@]2(CCCC3)[C@@H]1Cl.
What is the InChIKey of (1S,6R,11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-2,4-diene 12,12-dioxide?
The InChIKey is GPAIKHSCWSQBTK-UTUOFQBUSA-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/h1,3,5,7,10H,2,4,6,8-9H2/t10-,11-,12+/m1/s1.
What are the key properties of (1S,6R,11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-2,4-diene 12,12-dioxide?
(1S,6R,11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-2,4-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 (1S,6R,11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-2,4-diene 12,12-dioxide is sourced from PubChem (CID 92526025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).