S-[[4-(1,3-dioxolan-2-yl)cyclohexyl]methyl] ethanethioate

C12H20O3S — CID 151791447

IUPACS-[[4-(1,3-dioxolan-2-yl)cyclohexyl]methyl] ethanethioate
SMILESCC(=O)SCC1CCC(C2OCCO2)CC1
InChIInChI=1S/C12H20O3S/c1-9(13)16-8-10-2-4-11(5-3-10)12-14-6-7-15-12/h10-12H,2-8H2,1H3
InChIKeyRWRVSXISPUSARX-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.45
Rot. Bonds3

About S-[[4-(1,3-dioxolan-2-yl)cyclohexyl]methyl] ethanethioate

S-[[4-(1,3-dioxolan-2-yl)cyclohexyl]methyl] ethanethioate (PubChem CID 151791447) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is S-[[4-(1,3-dioxolan-2-yl)cyclohexyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[4-(1,3-dioxolan-2-yl)cyclohexyl]methyl] ethanethioate
PubChem CID151791447
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC NameS-[[4-(1,3-dioxolan-2-yl)cyclohexyl]methyl] ethanethioate
SMILESCC(=O)SCC1CCC(C2OCCO2)CC1
InChIInChI=1S/C12H20O3S/c1-9(13)16-8-10-2-4-11(5-3-10)12-14-6-7-15-12/h10-12H,2-8H2,1H3
InChIKeyRWRVSXISPUSARX-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[[4-(1,3-dioxolan-2-yl)cyclohexyl]methyl] ethanethioate 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-(1,4-dioxaspiro[4.5]decan-8-ylmethyl) ethanethioate
CID 58329689
[4-(1,3-Dioxolan-2-yl)cyclohexyl]methanethiol
CID 87870311
S-[2-[1-[[4-[1-(2-acetylsulfanylethoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl] ethanethioate
CID 134216558
S-[3-[1-[[4-[1-(3-acetylsulfanylpropoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]propyl] ethanethioate
CID 134216560
2-[[Cyclohexyl(methoxy)methoxy]methyl]thiolane
CID 178454279
2-[(1S,2R)-2-methylsulfanylcyclohexyl]-1,3-dioxolane
CID 11344711
2-[(1R,2S)-2-methylsulfanylcyclohexyl]-1,3-dioxolane
CID 101125859

Frequently Asked Questions

What is the IUPAC name of S-[[4-(1,3-dioxolan-2-yl)cyclohexyl]methyl] ethanethioate?
The IUPAC name of S-[[4-(1,3-dioxolan-2-yl)cyclohexyl]methyl] ethanethioate (CID 151791447) is S-[[4-(1,3-dioxolan-2-yl)cyclohexyl]methyl] ethanethioate.
What is the SMILES notation for S-[[4-(1,3-dioxolan-2-yl)cyclohexyl]methyl] ethanethioate?
The canonical SMILES for S-[[4-(1,3-dioxolan-2-yl)cyclohexyl]methyl] ethanethioate is CC(=O)SCC1CCC(C2OCCO2)CC1.
What is the InChIKey of S-[[4-(1,3-dioxolan-2-yl)cyclohexyl]methyl] ethanethioate?
The InChIKey is RWRVSXISPUSARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-9(13)16-8-10-2-4-11(5-3-10)12-14-6-7-15-12/h10-12H,2-8H2,1H3.
What are the key properties of S-[[4-(1,3-dioxolan-2-yl)cyclohexyl]methyl] ethanethioate?
S-[[4-(1,3-dioxolan-2-yl)cyclohexyl]methyl] ethanethioate has a molecular weight of 244.36 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-(1,3-dioxolan-2-yl)cyclohexyl]methyl] ethanethioate is sourced from PubChem (CID 151791447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).