[3-(2-methylpropyl)-1-oxothiolan-1-ylidene]oxidanium

C8H17O2S+ — CID 146872202

IUPAC[3-(2-methylpropyl)-1-oxothiolan-1-ylidene]oxidanium
SMILES[H][O+]=S1(=O)CCC(CC(C)C)C1
InChIInChI=1S/C8H16O2S/c1-7(2)5-8-3-4-11(9,10)6-8/h7-8H,3-6H2,1-2H3/p+1
InChIKeySOISRTCWXMURDJ-UHFFFAOYSA-O
MW177.29 g/mol
LogP1.62
Rot. Bonds2

About [3-(2-methylpropyl)-1-oxothiolan-1-ylidene]oxidanium

[3-(2-methylpropyl)-1-oxothiolan-1-ylidene]oxidanium (PubChem CID 146872202) has the molecular formula C8H17O2S+ and a molecular weight of 177.29 g/mol. Its IUPAC name is [3-(2-methylpropyl)-1-oxothiolan-1-ylidene]oxidanium.

Molecular Properties

Compound Name[3-(2-methylpropyl)-1-oxothiolan-1-ylidene]oxidanium
PubChem CID146872202
Molecular FormulaC8H17O2S+
Molecular Weight177.29 g/mol
Exact Mass177.09
IUPAC Name[3-(2-methylpropyl)-1-oxothiolan-1-ylidene]oxidanium
SMILES[H][O+]=S1(=O)CCC(CC(C)C)C1
InChIInChI=1S/C8H16O2S/c1-7(2)5-8-3-4-11(9,10)6-8/h7-8H,3-6H2,1-2H3/p+1
InChIKeySOISRTCWXMURDJ-UHFFFAOYSA-O
XLogP1.62
TPSA38.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [3-(2-methylpropyl)-1-oxothiolan-1-ylidene]oxidanium 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

5-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide
CID 146652579
3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid
CID 84779133
6-(2-methylpropyl)-2λ6-thiaspiro[3.4]octane 2,2-dioxide
CID 146652162
4-(3-methylbutyl)thiane 1,1-dioxide
CID 155094619
bis(2-methylpropylcyclohexane);2-methylpropylcyclopentane
CID 159474199
methane;2-methylpropylcyclopentane
CID 161254337
2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159402972
[1-(1,1-dioxothiolan-3-yl)-6-methylheptan-2-yl]hydrazine
CID 105331286
4-(2-methylpropyl)cyclohexan-1-one
CID 14740079
1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol
CID 105110471
2-methylpropylcyclohexane;2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159692112
cyclopentane;iron;2-methylpropylcyclopentane
CID 172726896

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-1-oxothiolan-1-ylidene]oxidanium?
The IUPAC name of [3-(2-methylpropyl)-1-oxothiolan-1-ylidene]oxidanium (CID 146872202) is [3-(2-methylpropyl)-1-oxothiolan-1-ylidene]oxidanium.
What is the SMILES notation for [3-(2-methylpropyl)-1-oxothiolan-1-ylidene]oxidanium?
The canonical SMILES for [3-(2-methylpropyl)-1-oxothiolan-1-ylidene]oxidanium is [H][O+]=S1(=O)CCC(CC(C)C)C1.
What is the InChIKey of [3-(2-methylpropyl)-1-oxothiolan-1-ylidene]oxidanium?
The InChIKey is SOISRTCWXMURDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H16O2S/c1-7(2)5-8-3-4-11(9,10)6-8/h7-8H,3-6H2,1-2H3/p+1.
What are the key properties of [3-(2-methylpropyl)-1-oxothiolan-1-ylidene]oxidanium?
[3-(2-methylpropyl)-1-oxothiolan-1-ylidene]oxidanium has a molecular weight of 177.29 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-1-oxothiolan-1-ylidene]oxidanium is sourced from PubChem (CID 146872202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).