(1R,2R,5R)-2-chloro-8λ6-thiabicyclo[3.2.1]octane 8,8-dioxide

C7H11ClO2S — CID 98163053

IUPAC(1R,2R,5R)-2-chloro-8λ6-thiabicyclo[3.2.1]octane 8,8-dioxide
SMILESO=S1(=O)[C@H]2CC[C@@H](Cl)[C@H]1CC2
InChIInChI=1S/C7H11ClO2S/c8-6-3-1-5-2-4-7(6)11(5,9)10/h5-7H,1-4H2/t5-,6+,7+/m0/s1
InChIKeyPMVKRBVCQBJWPT-RRKCRQDMSA-N
MW194.68 g/mol
LogP1.33
Rot. Bonds

About (1R,2R,5R)-2-chloro-8λ6-thiabicyclo[3.2.1]octane 8,8-dioxide

(1R,2R,5R)-2-chloro-8λ6-thiabicyclo[3.2.1]octane 8,8-dioxide (PubChem CID 98163053) has the molecular formula C7H11ClO2S and a molecular weight of 194.68 g/mol. Its IUPAC name is (1R,2R,5R)-2-chloro-8λ6-thiabicyclo[3.2.1]octane 8,8-dioxide.

Molecular Properties

Compound Name(1R,2R,5R)-2-chloro-8λ6-thiabicyclo[3.2.1]octane 8,8-dioxide
PubChem CID98163053
Molecular FormulaC7H11ClO2S
Molecular Weight194.68 g/mol
Exact Mass194.02
IUPAC Name(1R,2R,5R)-2-chloro-8λ6-thiabicyclo[3.2.1]octane 8,8-dioxide
SMILESO=S1(=O)[C@H]2CC[C@@H](Cl)[C@H]1CC2
InChIInChI=1S/C7H11ClO2S/c8-6-3-1-5-2-4-7(6)11(5,9)10/h5-7H,1-4H2/t5-,6+,7+/m0/s1
InChIKeyPMVKRBVCQBJWPT-RRKCRQDMSA-N
XLogP1.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.68
LogP ≤ 51.33
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

(1S,2R,3R,6R)-2,3-dibromo-9λ6-thiabicyclo[4.2.1]nonane 9,9-dioxide
CID 98555363
8λ6-thiabicyclo[3.2.1]octane 8,8-dioxide
CID 177255740
(1S,2S,5S)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-2-ol
CID 99952895
2λ6-thiabicyclo[1.1.0]butane 2,2-dioxide
CID 155092335
2,5-dichloro-N-methylcyclopentane-1-sulfonamide
CID 122674432
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanamine
CID 126838699
5-chloro-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)furan-2-carboxamide
CID 138024474
chlorocyclopropane;1,2,3,4,5,6-hexachlorocyclohexane
CID 88651642
(2R,6R)-2,6-dichloro-9-methyl-9-azabicyclo[3.3.1]nonane
CID 131119150
2-fluoro-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-one
CID 171951010
3-cyclopropyl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171953226
1,2,3,4,5,6-hexachlorocyclodecane
CID 23497888

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-2-chloro-8λ6-thiabicyclo[3.2.1]octane 8,8-dioxide?
The IUPAC name of (1R,2R,5R)-2-chloro-8λ6-thiabicyclo[3.2.1]octane 8,8-dioxide (CID 98163053) is (1R,2R,5R)-2-chloro-8λ6-thiabicyclo[3.2.1]octane 8,8-dioxide.
What is the SMILES notation for (1R,2R,5R)-2-chloro-8λ6-thiabicyclo[3.2.1]octane 8,8-dioxide?
The canonical SMILES for (1R,2R,5R)-2-chloro-8λ6-thiabicyclo[3.2.1]octane 8,8-dioxide is O=S1(=O)[C@H]2CC[C@@H](Cl)[C@H]1CC2.
What is the InChIKey of (1R,2R,5R)-2-chloro-8λ6-thiabicyclo[3.2.1]octane 8,8-dioxide?
The InChIKey is PMVKRBVCQBJWPT-RRKCRQDMSA-N. The full InChI is InChI=1S/C7H11ClO2S/c8-6-3-1-5-2-4-7(6)11(5,9)10/h5-7H,1-4H2/t5-,6+,7+/m0/s1.
What are the key properties of (1R,2R,5R)-2-chloro-8λ6-thiabicyclo[3.2.1]octane 8,8-dioxide?
(1R,2R,5R)-2-chloro-8λ6-thiabicyclo[3.2.1]octane 8,8-dioxide has a molecular weight of 194.68 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-2-chloro-8λ6-thiabicyclo[3.2.1]octane 8,8-dioxide is sourced from PubChem (CID 98163053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).