(11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]tridecane 12,12-dioxide

C12H19ClO2S — CID 94037105

IUPAC(11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]tridecane 12,12-dioxide
SMILESO=S1(=O)CC23CCCCC2(CCCC3)[C@H]1Cl
InChIInChI=1S/C12H19ClO2S/c13-10-12-7-3-1-5-11(12,6-2-4-8-12)9-16(10,14)15/h10H,1-9H2/t10-,11?,12?/m0/s1
InChIKeyKWZVFWJTIWKFQI-UNXYVOJBSA-N
MW262.80 g/mol
LogP3.10
Rot. Bonds

About (11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]tridecane 12,12-dioxide

(11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]tridecane 12,12-dioxide (PubChem CID 94037105) has the molecular formula C12H19ClO2S and a molecular weight of 262.80 g/mol. Its IUPAC name is (11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]tridecane 12,12-dioxide.

Molecular Properties

Compound Name(11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]tridecane 12,12-dioxide
PubChem CID94037105
Molecular FormulaC12H19ClO2S
Molecular Weight262.80 g/mol
Exact Mass262.08
IUPAC Name(11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]tridecane 12,12-dioxide
SMILESO=S1(=O)CC23CCCCC2(CCCC3)[C@H]1Cl
InChIInChI=1S/C12H19ClO2S/c13-10-12-7-3-1-5-11(12,6-2-4-8-12)9-16(10,14)15/h10H,1-9H2/t10-,11?,12?/m0/s1
InChIKeyKWZVFWJTIWKFQI-UNXYVOJBSA-N
XLogP3.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.80
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(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
(1R,6R,7S)-7-chloro-11,11-dimethyl-8λ6-thiatricyclo[4.3.3.01,6]dodec-3-ene 8,8-dioxide
CID 98164170
(1S,6R,11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-2,4-diene 12,12-dioxide
CID 92526025
dispiro[2.0.44.13]nonane-9-carbonyl chloride
CID 45081575
6,6-dimethyl-1,1-dioxothiepan-2-amine
CID 91466096
(1R,7S,9R)-9-chloro-1-morpholin-4-yl-8λ6-thiabicyclo[5.2.0]nonane 8,8-dioxide
CID 98162855
2-chloro-3-morpholin-4-yl-1λ6-thiaspiro[3.4]octane 1,1-dioxide
CID 134924469
5-chlorooxathiolane 2,2-dioxide
CID 118871827
tricyclo[4.4.1.01,6]undecan-2-ol
CID 130125285
(1R,6S,7R)-tricyclo[4.3.1.01,6]decan-7-ol
CID 131155644

Frequently Asked Questions

What is the IUPAC name of (11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]tridecane 12,12-dioxide?
The IUPAC name of (11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]tridecane 12,12-dioxide (CID 94037105) is (11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]tridecane 12,12-dioxide.
What is the SMILES notation for (11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]tridecane 12,12-dioxide?
The canonical SMILES for (11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]tridecane 12,12-dioxide is O=S1(=O)CC23CCCCC2(CCCC3)[C@H]1Cl.
What is the InChIKey of (11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]tridecane 12,12-dioxide?
The InChIKey is KWZVFWJTIWKFQI-UNXYVOJBSA-N. The full InChI is InChI=1S/C12H19ClO2S/c13-10-12-7-3-1-5-11(12,6-2-4-8-12)9-16(10,14)15/h10H,1-9H2/t10-,11?,12?/m0/s1.
What are the key properties of (11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]tridecane 12,12-dioxide?
(11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]tridecane 12,12-dioxide has a molecular weight of 262.80 g/mol, XLogP of 3.10, 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]tridecane 12,12-dioxide is sourced from PubChem (CID 94037105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).