9-(1-hydroxyethyl)thionan-2-one

C10H18O2S — CID 134855553

IUPAC9-(1-hydroxyethyl)thionan-2-one
SMILESCC(O)C1CCCCCCC(=O)S1
InChIInChI=1S/C10H18O2S/c1-8(11)9-6-4-2-3-5-7-10(12)13-9/h8-9,11H,2-7H2,1H3
InChIKeyRACZTQDGBSTKJW-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.35
Rot. Bonds1

About 9-(1-hydroxyethyl)thionan-2-one

9-(1-hydroxyethyl)thionan-2-one (PubChem CID 134855553) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 9-(1-hydroxyethyl)thionan-2-one.

Molecular Properties

Compound Name9-(1-hydroxyethyl)thionan-2-one
PubChem CID134855553
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name9-(1-hydroxyethyl)thionan-2-one
SMILESCC(O)C1CCCCCCC(=O)S1
InChIInChI=1S/C10H18O2S/c1-8(11)9-6-4-2-3-5-7-10(12)13-9/h8-9,11H,2-7H2,1H3
InChIKeyRACZTQDGBSTKJW-UHFFFAOYSA-N
XLogP2.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-(1-hydroxyethyl)thionan-2-one 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

S-ethyl 12-hydroxydodecanethioate
CID 4110197
12-Hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid
CID 21317536
8-Methylthio-12-hydroxyheptadecanoic acid
CID 21317582
S-(tert-Butyl) 12-hydroxyoctadecanethioate
CID 545752
S-tert-butyl (3S)-3-hydroxynonanethioate
CID 10933801
S-ethyl (3R)-3-hydroxynonanethioate
CID 11009449
S-methyl 2-hydroxyoctanethioate
CID 14398437
S-cyclohexyl 12-hydroxyoctadecanethioate
CID 85929963
10-Hydroxy-11-athylmercapto-undecansauremethylester
CID 129628296
S-ethyl (3R)-3-hydroxyheptanethioate
CID 134992690
Ethyl 6-hydroxy-8-methylsulfanyloctanoate
CID 13688101
6-(2-Carboxyethylsulfanyl)-7-hydroxyoctadecanoic acid
CID 15591295

Frequently Asked Questions

What is the IUPAC name of 9-(1-hydroxyethyl)thionan-2-one?
The IUPAC name of 9-(1-hydroxyethyl)thionan-2-one (CID 134855553) is 9-(1-hydroxyethyl)thionan-2-one.
What is the SMILES notation for 9-(1-hydroxyethyl)thionan-2-one?
The canonical SMILES for 9-(1-hydroxyethyl)thionan-2-one is CC(O)C1CCCCCCC(=O)S1.
What is the InChIKey of 9-(1-hydroxyethyl)thionan-2-one?
The InChIKey is RACZTQDGBSTKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-8(11)9-6-4-2-3-5-7-10(12)13-9/h8-9,11H,2-7H2,1H3.
What are the key properties of 9-(1-hydroxyethyl)thionan-2-one?
9-(1-hydroxyethyl)thionan-2-one has a molecular weight of 202.32 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-hydroxyethyl)thionan-2-one is sourced from PubChem (CID 134855553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).