5-ethyl-3-methylthiepane 1,1-dioxide

C9H18O2S — CID 137466910

IUPAC5-ethyl-3-methylthiepane 1,1-dioxide
SMILESCCC1CCS(=O)(=O)CC(C)C1
InChIInChI=1S/C9H18O2S/c1-3-9-4-5-12(10,11)7-8(2)6-9/h8-9H,3-7H2,1-2H3
InChIKeyAWUSHPCWNRNKNN-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.86
Rot. Bonds1

About 5-ethyl-3-methylthiepane 1,1-dioxide

5-ethyl-3-methylthiepane 1,1-dioxide (PubChem CID 137466910) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 5-ethyl-3-methylthiepane 1,1-dioxide.

Molecular Properties

Compound Name5-ethyl-3-methylthiepane 1,1-dioxide
PubChem CID137466910
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name5-ethyl-3-methylthiepane 1,1-dioxide
SMILESCCC1CCS(=O)(=O)CC(C)C1
InChIInChI=1S/C9H18O2S/c1-3-9-4-5-12(10,11)7-8(2)6-9/h8-9H,3-7H2,1-2H3
InChIKeyAWUSHPCWNRNKNN-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

trans-(1R,3R)-1-ethyl-3-methylcyclopentane
CID 6432281
3,4-diethylthiane 1,1-dioxide
CID 89014095
3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide
CID 66233541
2-(1,1-dioxothiolan-3-yl)-1-(3-methylcyclohexyl)ethanone
CID 105106449
ethane;1-ethyl-3-methylcyclopentane;methane
CID 143549487
1-(1,1-dioxothiolane-3-carbonyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427094
2-[(3S)-1,1-dioxothiolan-3-yl]ethanol
CID 39871724
(3R,4R)-3,4-dimethylthiane 1,1-dioxide
CID 58714657
(3S)-3-ethoxythiolane 1,1-dioxide
CID 40511911
N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine
CID 61058510
2-(1,1-dioxothiolan-3-yl)-1-(4-ethylcyclohexyl)-N-methylethanamine
CID 105155339
2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylcyclohexane-1-carboxylic acid
CID 63068626

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-methylthiepane 1,1-dioxide?
The IUPAC name of 5-ethyl-3-methylthiepane 1,1-dioxide (CID 137466910) is 5-ethyl-3-methylthiepane 1,1-dioxide.
What is the SMILES notation for 5-ethyl-3-methylthiepane 1,1-dioxide?
The canonical SMILES for 5-ethyl-3-methylthiepane 1,1-dioxide is CCC1CCS(=O)(=O)CC(C)C1.
What is the InChIKey of 5-ethyl-3-methylthiepane 1,1-dioxide?
The InChIKey is AWUSHPCWNRNKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-3-9-4-5-12(10,11)7-8(2)6-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 5-ethyl-3-methylthiepane 1,1-dioxide?
5-ethyl-3-methylthiepane 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 5-ethyl-3-methylthiepane 1,1-dioxide is sourced from PubChem (CID 137466910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).