(1S,7S)-13λ6-thiatricyclo[5.4.3.01,7]tetradeca-8,10-diene 13,13-dioxide

C13H18O2S — CID 98162129

IUPAC(1S,7S)-13λ6-thiatricyclo[5.4.3.01,7]tetradeca-8,10-diene 13,13-dioxide
SMILESO=S1(=O)C[C@@]23C=CC=C[C@]2(CCCCC3)C1
InChIInChI=1S/C13H18O2S/c14-16(15)10-12-6-2-1-3-7-13(12,11-16)9-5-4-8-12/h4-5,8-9H,1-3,6-7,10-11H2/t12-,13-/m1/s1
InChIKeyIUOPYAZMCGLGBR-CHWSQXEVSA-N
MW238.35 g/mol
LogP2.48
Rot. Bonds

About (1S,7S)-13λ6-thiatricyclo[5.4.3.01,7]tetradeca-8,10-diene 13,13-dioxide

(1S,7S)-13λ6-thiatricyclo[5.4.3.01,7]tetradeca-8,10-diene 13,13-dioxide (PubChem CID 98162129) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is (1S,7S)-13λ6-thiatricyclo[5.4.3.01,7]tetradeca-8,10-diene 13,13-dioxide.

Molecular Properties

Compound Name(1S,7S)-13λ6-thiatricyclo[5.4.3.01,7]tetradeca-8,10-diene 13,13-dioxide
PubChem CID98162129
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name(1S,7S)-13λ6-thiatricyclo[5.4.3.01,7]tetradeca-8,10-diene 13,13-dioxide
SMILESO=S1(=O)C[C@@]23C=CC=C[C@]2(CCCCC3)C1
InChIInChI=1S/C13H18O2S/c14-16(15)10-12-6-2-1-3-7-13(12,11-16)9-5-4-8-12/h4-5,8-9H,1-3,6-7,10-11H2/t12-,13-/m1/s1
InChIKeyIUOPYAZMCGLGBR-CHWSQXEVSA-N
XLogP2.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(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
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
(E)-bis(12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl)diazene
CID 134081582
7lambda6,14lambda6-dithiadispiro[5.1.58.16]tetradecane 7,7,14,14-tetraoxide
CID 15184645
sodium 3-hydroxy-1,1-dioxothiane-3-sulfonate
CID 103574113
1-propan-2-ylcycloheptane-1-carbaldehyde
CID 130026144
6,6-di(propan-2-yl)-2λ6-thiaspiro[3.3]heptane 2,2-dioxide
CID 59161517
ethane;thiepane 1,1-dioxide
CID 91582088
ethane;thiane 1,1-dioxide;thiolane 1,1-dioxide
CID 162069522

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-13λ6-thiatricyclo[5.4.3.01,7]tetradeca-8,10-diene 13,13-dioxide?
The IUPAC name of (1S,7S)-13λ6-thiatricyclo[5.4.3.01,7]tetradeca-8,10-diene 13,13-dioxide (CID 98162129) is (1S,7S)-13λ6-thiatricyclo[5.4.3.01,7]tetradeca-8,10-diene 13,13-dioxide.
What is the SMILES notation for (1S,7S)-13λ6-thiatricyclo[5.4.3.01,7]tetradeca-8,10-diene 13,13-dioxide?
The canonical SMILES for (1S,7S)-13λ6-thiatricyclo[5.4.3.01,7]tetradeca-8,10-diene 13,13-dioxide is O=S1(=O)C[C@@]23C=CC=C[C@]2(CCCCC3)C1.
What is the InChIKey of (1S,7S)-13λ6-thiatricyclo[5.4.3.01,7]tetradeca-8,10-diene 13,13-dioxide?
The InChIKey is IUOPYAZMCGLGBR-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H18O2S/c14-16(15)10-12-6-2-1-3-7-13(12,11-16)9-5-4-8-12/h4-5,8-9H,1-3,6-7,10-11H2/t12-,13-/m1/s1.
What are the key properties of (1S,7S)-13λ6-thiatricyclo[5.4.3.01,7]tetradeca-8,10-diene 13,13-dioxide?
(1S,7S)-13λ6-thiatricyclo[5.4.3.01,7]tetradeca-8,10-diene 13,13-dioxide has a molecular weight of 238.35 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-13λ6-thiatricyclo[5.4.3.01,7]tetradeca-8,10-diene 13,13-dioxide is sourced from PubChem (CID 98162129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).