2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-3-(hydroxymethyl)cyclopentan-1-one

C13H22O4S — CID 18738752

IUPAC2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-3-(hydroxymethyl)cyclopentan-1-one
SMILESCC1(C)OCC(CSCC2C(=O)CCC2CO)O1
InChIInChI=1S/C13H22O4S/c1-13(2)16-6-10(17-13)7-18-8-11-9(5-14)3-4-12(11)15/h9-11,14H,3-8H2,1-2H3
InChIKeyVDQNPVABGQKJJZ-UHFFFAOYSA-N
MW274.38 g/mol
LogP1.46
Rot. Bonds5

About 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-3-(hydroxymethyl)cyclopentan-1-one

2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-3-(hydroxymethyl)cyclopentan-1-one (PubChem CID 18738752) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-3-(hydroxymethyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-3-(hydroxymethyl)cyclopentan-1-one
PubChem CID18738752
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Name2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-3-(hydroxymethyl)cyclopentan-1-one
SMILESCC1(C)OCC(CSCC2C(=O)CCC2CO)O1
InChIInChI=1S/C13H22O4S/c1-13(2)16-6-10(17-13)7-18-8-11-9(5-14)3-4-12(11)15/h9-11,14H,3-8H2,1-2H3
InChIKeyVDQNPVABGQKJJZ-UHFFFAOYSA-N
XLogP1.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-3-(hydroxymethyl)cyclopentan-1-one 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 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-3-(hydroxymethyl)cyclopentan-1-one?
The IUPAC name of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-3-(hydroxymethyl)cyclopentan-1-one (CID 18738752) is 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-3-(hydroxymethyl)cyclopentan-1-one.
What is the SMILES notation for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-3-(hydroxymethyl)cyclopentan-1-one?
The canonical SMILES for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-3-(hydroxymethyl)cyclopentan-1-one is CC1(C)OCC(CSCC2C(=O)CCC2CO)O1.
What is the InChIKey of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-3-(hydroxymethyl)cyclopentan-1-one?
The InChIKey is VDQNPVABGQKJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S/c1-13(2)16-6-10(17-13)7-18-8-11-9(5-14)3-4-12(11)15/h9-11,14H,3-8H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-3-(hydroxymethyl)cyclopentan-1-one?
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-3-(hydroxymethyl)cyclopentan-1-one has a molecular weight of 274.38 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-3-(hydroxymethyl)cyclopentan-1-one is sourced from PubChem (CID 18738752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).