3-(2,2-dimethylpropyl)thiolane 1,1-dioxide

C9H18O2S — CID 21056553

IUPAC3-(2,2-dimethylpropyl)thiolane 1,1-dioxide
SMILESCC(C)(C)CC1CCS(=O)(=O)C1
InChIInChI=1S/C9H18O2S/c1-9(2,3)6-8-4-5-12(10,11)7-8/h8H,4-7H2,1-3H3
InChIKeyLWZKDZXDYPEKOH-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.86
Rot. Bonds1

About 3-(2,2-dimethylpropyl)thiolane 1,1-dioxide

3-(2,2-dimethylpropyl)thiolane 1,1-dioxide (PubChem CID 21056553) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)thiolane 1,1-dioxide
PubChem CID21056553
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name3-(2,2-dimethylpropyl)thiolane 1,1-dioxide
SMILESCC(C)(C)CC1CCS(=O)(=O)C1
InChIInChI=1S/C9H18O2S/c1-9(2,3)6-8-4-5-12(10,11)7-8/h8H,4-7H2,1-3H3
InChIKeyLWZKDZXDYPEKOH-UHFFFAOYSA-N
XLogP1.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Tert-butylthiane 1,1-dioxide
CID 423309
3-Hexyltetrahydrothiophene 1,1-dioxide
CID 543842
2-Propan-2-ylthiolane 1,1-dioxide
CID 13525644
3-t-Butylsulfolane
CID 20767965
2,2-Diethyl-4-fluorothiolane 1,1-dioxide
CID 140071365
3,4-Diethyl-3-fluorothiolane 1,1-dioxide
CID 140071370
3,3-Diethyl-4-fluorothiolane 1,1-dioxide
CID 140071388
3-Tert-butyl-3-fluorothiolane 1,1-dioxide
CID 156352650
3-n-Butylthiolane, S,S-dioxide
CID 543691
3-n-Pentylthiolane, S,S-dioxide
CID 543814
2-Propyl-3-ethyltetramethylene sulfone
CID 129809102
(2S,3S)-2,3-ditert-butylthiirane 1,1-dioxide
CID 134886641

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)thiolane 1,1-dioxide?
The IUPAC name of 3-(2,2-dimethylpropyl)thiolane 1,1-dioxide (CID 21056553) is 3-(2,2-dimethylpropyl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(2,2-dimethylpropyl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(2,2-dimethylpropyl)thiolane 1,1-dioxide is CC(C)(C)CC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2,2-dimethylpropyl)thiolane 1,1-dioxide?
The InChIKey is LWZKDZXDYPEKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-9(2,3)6-8-4-5-12(10,11)7-8/h8H,4-7H2,1-3H3.
What are the key properties of 3-(2,2-dimethylpropyl)thiolane 1,1-dioxide?
3-(2,2-dimethylpropyl)thiolane 1,1-dioxide has a molecular weight of 190.31 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)thiolane 1,1-dioxide is sourced from PubChem (CID 21056553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).