5-chloro-2,4-dimethylthiane 1,1-dioxide

C7H13ClO2S — CID 13280514

IUPAC5-chloro-2,4-dimethylthiane 1,1-dioxide
SMILESCC1CC(C)S(=O)(=O)CC1Cl
InChIInChI=1S/C7H13ClO2S/c1-5-3-6(2)11(9,10)4-7(5)8/h5-7H,3-4H2,1-2H3
InChIKeyHLRYFZQYKLGUPS-UHFFFAOYSA-N
MW196.70 g/mol
LogP1.44
Rot. Bonds

About 5-chloro-2,4-dimethylthiane 1,1-dioxide

5-chloro-2,4-dimethylthiane 1,1-dioxide (PubChem CID 13280514) has the molecular formula C7H13ClO2S and a molecular weight of 196.70 g/mol. Its IUPAC name is 5-chloro-2,4-dimethylthiane 1,1-dioxide.

Molecular Properties

Compound Name5-chloro-2,4-dimethylthiane 1,1-dioxide
PubChem CID13280514
Molecular FormulaC7H13ClO2S
Molecular Weight196.70 g/mol
Exact Mass196.03
IUPAC Name5-chloro-2,4-dimethylthiane 1,1-dioxide
SMILESCC1CC(C)S(=O)(=O)CC1Cl
InChIInChI=1S/C7H13ClO2S/c1-5-3-6(2)11(9,10)4-7(5)8/h5-7H,3-4H2,1-2H3
InChIKeyHLRYFZQYKLGUPS-UHFFFAOYSA-N
XLogP1.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.70
LogP ≤ 51.44
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

3-(Chloromethyl)-1lambda6-thiane-1,1-dione
CID 65918764
3-Chloro-2lambda6-thiabicyclo[2.2.1]heptane 2,2-dioxide
CID 290008
3-(3-Chloropropyl)thiolane 1,1-dioxide
CID 159466614
5-Chloro-2-methylthiane 1,1-dioxide
CID 13280511
(2R,5R)-5-chloro-2-methylthiane 1,1-dioxide
CID 13280512
3-(1-Chloroethyl)thiolane 1,1-dioxide
CID 61632774
3-(1-Chloropropyl)thiolane 1,1-dioxide
CID 61632775
3-(1-Chloro-3-methylsulfanylpropyl)thiolane 1,1-dioxide
CID 61633254
3-(1-Chlorobutyl)thiolane 1,1-dioxide
CID 61633305
3-(1-Chloro-2-methylpropyl)thiolane 1,1-dioxide
CID 61633306
1-Chloro-2-(2-ethylsulfonylethyl)cyclohexane
CID 61733087
4-Chloro-3-ethyl-1-ethylsulfonylpentane
CID 61733487

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,4-dimethylthiane 1,1-dioxide?
The IUPAC name of 5-chloro-2,4-dimethylthiane 1,1-dioxide (CID 13280514) is 5-chloro-2,4-dimethylthiane 1,1-dioxide.
What is the SMILES notation for 5-chloro-2,4-dimethylthiane 1,1-dioxide?
The canonical SMILES for 5-chloro-2,4-dimethylthiane 1,1-dioxide is CC1CC(C)S(=O)(=O)CC1Cl.
What is the InChIKey of 5-chloro-2,4-dimethylthiane 1,1-dioxide?
The InChIKey is HLRYFZQYKLGUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2S/c1-5-3-6(2)11(9,10)4-7(5)8/h5-7H,3-4H2,1-2H3.
What are the key properties of 5-chloro-2,4-dimethylthiane 1,1-dioxide?
5-chloro-2,4-dimethylthiane 1,1-dioxide has a molecular weight of 196.70 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4-dimethylthiane 1,1-dioxide is sourced from PubChem (CID 13280514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).