3,4-diethylthiane 1,1-dioxide

C9H18O2S — CID 89014095

IUPAC3,4-diethylthiane 1,1-dioxide
SMILESCCC1CCS(=O)(=O)CC1CC
InChIInChI=1S/C9H18O2S/c1-3-8-5-6-12(10,11)7-9(8)4-2/h8-9H,3-7H2,1-2H3
InChIKeyKRCOWZGZWKIMHZ-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.86
Rot. Bonds2

About 3,4-diethylthiane 1,1-dioxide

3,4-diethylthiane 1,1-dioxide (PubChem CID 89014095) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 3,4-diethylthiane 1,1-dioxide.

Molecular Properties

Compound Name3,4-diethylthiane 1,1-dioxide
PubChem CID89014095
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name3,4-diethylthiane 1,1-dioxide
SMILESCCC1CCS(=O)(=O)CC1CC
InChIInChI=1S/C9H18O2S/c1-3-8-5-6-12(10,11)7-9(8)4-2/h8-9H,3-7H2,1-2H3
InChIKeyKRCOWZGZWKIMHZ-UHFFFAOYSA-N
XLogP1.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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-ethyl-1,1-dioxothian-3-yl)methanamine
CID 84772118
1,1-dioxo-3-propylthian-4-amine
CID 83484055
3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide
CID 66233541
N-(2-ethylcyclopentyl)-1,1-dioxothiolan-3-amine
CID 115707658
5-ethyl-3-methylthiepane 1,1-dioxide
CID 137466910
(3S)-3-ethoxythiolane 1,1-dioxide
CID 40511911
(3R,4R)-3,4-dimethylthiane 1,1-dioxide
CID 58714657
3-(2-fluoroethyl)-1,1-dioxothian-4-amine
CID 115020249
[(3R)-1,1-dioxothiolan-3-yl]-diethyl-methylazanium
CID 40590623
(1,1-dioxothiolan-3-yl)-diethylazanium chloride
CID 44891414
4-(2-fluoropropyl)-1,1-dioxothian-3-ol
CID 115026931
(3S,4R)-1,1-dioxothiane-3,4-diamine
CID 124661417

Frequently Asked Questions

What is the IUPAC name of 3,4-diethylthiane 1,1-dioxide?
The IUPAC name of 3,4-diethylthiane 1,1-dioxide (CID 89014095) is 3,4-diethylthiane 1,1-dioxide.
What is the SMILES notation for 3,4-diethylthiane 1,1-dioxide?
The canonical SMILES for 3,4-diethylthiane 1,1-dioxide is CCC1CCS(=O)(=O)CC1CC.
What is the InChIKey of 3,4-diethylthiane 1,1-dioxide?
The InChIKey is KRCOWZGZWKIMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-3-8-5-6-12(10,11)7-9(8)4-2/h8-9H,3-7H2,1-2H3.
What are the key properties of 3,4-diethylthiane 1,1-dioxide?
3,4-diethylthiane 1,1-dioxide has a molecular weight of 190.31 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethylthiane 1,1-dioxide is sourced from PubChem (CID 89014095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).