4-(cyclohexylmethyl)-1,3,2-dioxathiolane 2-oxide

C9H16O3S — CID 87104215

IUPAC4-(cyclohexylmethyl)-1,3,2-dioxathiolane 2-oxide
SMILESO=S1OCC(CC2CCCCC2)O1
InChIInChI=1S/C9H16O3S/c10-13-11-7-9(12-13)6-8-4-2-1-3-5-8/h8-9H,1-7H2
InChIKeyDPKLMYLVEPEMON-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.95
Rot. Bonds2

About 4-(cyclohexylmethyl)-1,3,2-dioxathiolane 2-oxide

4-(cyclohexylmethyl)-1,3,2-dioxathiolane 2-oxide (PubChem CID 87104215) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-1,3,2-dioxathiolane 2-oxide.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-1,3,2-dioxathiolane 2-oxide
PubChem CID87104215
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name4-(cyclohexylmethyl)-1,3,2-dioxathiolane 2-oxide
SMILESO=S1OCC(CC2CCCCC2)O1
InChIInChI=1S/C9H16O3S/c10-13-11-7-9(12-13)6-8-4-2-1-3-5-8/h8-9H,1-7H2
InChIKeyDPKLMYLVEPEMON-UHFFFAOYSA-N
XLogP1.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(cyclohexylmethyl)-1,3,2-dioxathiolane 2-oxide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-1,3,2-dioxathiolane 2-oxide?
The IUPAC name of 4-(cyclohexylmethyl)-1,3,2-dioxathiolane 2-oxide (CID 87104215) is 4-(cyclohexylmethyl)-1,3,2-dioxathiolane 2-oxide.
What is the SMILES notation for 4-(cyclohexylmethyl)-1,3,2-dioxathiolane 2-oxide?
The canonical SMILES for 4-(cyclohexylmethyl)-1,3,2-dioxathiolane 2-oxide is O=S1OCC(CC2CCCCC2)O1.
What is the InChIKey of 4-(cyclohexylmethyl)-1,3,2-dioxathiolane 2-oxide?
The InChIKey is DPKLMYLVEPEMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c10-13-11-7-9(12-13)6-8-4-2-1-3-5-8/h8-9H,1-7H2.
What are the key properties of 4-(cyclohexylmethyl)-1,3,2-dioxathiolane 2-oxide?
4-(cyclohexylmethyl)-1,3,2-dioxathiolane 2-oxide has a molecular weight of 204.29 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-1,3,2-dioxathiolane 2-oxide is sourced from PubChem (CID 87104215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).