3-(4-methylpentyl)thietane 1,1-dioxide

C9H18O2S — CID 159685138

IUPAC3-(4-methylpentyl)thietane 1,1-dioxide
SMILESCC(C)CCCC1CS(=O)(=O)C1
InChIInChI=1S/C9H18O2S/c1-8(2)4-3-5-9-6-12(10,11)7-9/h8-9H,3-7H2,1-2H3
InChIKeyVLBNKCRETRITBI-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.86
Rot. Bonds4

About 3-(4-methylpentyl)thietane 1,1-dioxide

3-(4-methylpentyl)thietane 1,1-dioxide (PubChem CID 159685138) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 3-(4-methylpentyl)thietane 1,1-dioxide.

Molecular Properties

Compound Name3-(4-methylpentyl)thietane 1,1-dioxide
PubChem CID159685138
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name3-(4-methylpentyl)thietane 1,1-dioxide
SMILESCC(C)CCCC1CS(=O)(=O)C1
InChIInChI=1S/C9H18O2S/c1-8(2)4-3-5-9-6-12(10,11)7-9/h8-9H,3-7H2,1-2H3
InChIKeyVLBNKCRETRITBI-UHFFFAOYSA-N
XLogP1.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

Analyze 3-(4-methylpentyl)thietane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methylpentylcyclopentane
CID 523530
3-(3-methoxybutyl)thietane 1,1-dioxide
CID 155624822
4-(3-methylbutyl)thiane 1,1-dioxide
CID 155094619
[1-(1,1-dioxothiolan-3-yl)-6-methylheptan-2-yl]hydrazine
CID 105331286
(3R,4S)-4-[[(2R)-6-methylheptan-2-yl]amino]-1,1-dioxothiolan-3-ol
CID 51971516
13-methyltetradecylcyclopentane
CID 123698808
3-(4-methylpentyl)cyclohexan-1-amine
CID 83169215
3-(4-methylpentoxy)-2,3-dihydrothiophene 1,1-dioxide
CID 165489677
1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine
CID 105177004
3-(2-methylpentyl)thietane 1,1-dioxide
CID 154981410
N-(5-methylhexyl)-1,1-dioxothiolan-3-amine
CID 115325005
1,3-dimethyl-2-(4-methylpentyl)cyclobutane
CID 123570825

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpentyl)thietane 1,1-dioxide?
The IUPAC name of 3-(4-methylpentyl)thietane 1,1-dioxide (CID 159685138) is 3-(4-methylpentyl)thietane 1,1-dioxide.
What is the SMILES notation for 3-(4-methylpentyl)thietane 1,1-dioxide?
The canonical SMILES for 3-(4-methylpentyl)thietane 1,1-dioxide is CC(C)CCCC1CS(=O)(=O)C1.
What is the InChIKey of 3-(4-methylpentyl)thietane 1,1-dioxide?
The InChIKey is VLBNKCRETRITBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-8(2)4-3-5-9-6-12(10,11)7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-(4-methylpentyl)thietane 1,1-dioxide?
3-(4-methylpentyl)thietane 1,1-dioxide has a molecular weight of 190.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpentyl)thietane 1,1-dioxide is sourced from PubChem (CID 159685138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).