[2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate

C13H22O2S2 — CID 57059490

IUPAC[2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate
SMILESCC(=O)OCC1CCCCC1CC1SCCS1
InChIInChI=1S/C13H22O2S2/c1-10(14)15-9-12-5-3-2-4-11(12)8-13-16-6-7-17-13/h11-13H,2-9H2,1H3
InChIKeyHKLNDJKLNTZCRU-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.55
Rot. Bonds4

About [2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate

[2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate (PubChem CID 57059490) has the molecular formula C13H22O2S2 and a molecular weight of 274.45 g/mol. Its IUPAC name is [2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate.

Molecular Properties

Compound Name[2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate
PubChem CID57059490
Molecular FormulaC13H22O2S2
Molecular Weight274.45 g/mol
Exact Mass274.11
IUPAC Name[2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate
SMILESCC(=O)OCC1CCCCC1CC1SCCS1
InChIInChI=1S/C13H22O2S2/c1-10(14)15-9-12-5-3-2-4-11(12)8-13-16-6-7-17-13/h11-13H,2-9H2,1H3
InChIKeyHKLNDJKLNTZCRU-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate?
The IUPAC name of [2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate (CID 57059490) is [2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate.
What is the SMILES notation for [2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate?
The canonical SMILES for [2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate is CC(=O)OCC1CCCCC1CC1SCCS1.
What is the InChIKey of [2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate?
The InChIKey is HKLNDJKLNTZCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S2/c1-10(14)15-9-12-5-3-2-4-11(12)8-13-16-6-7-17-13/h11-13H,2-9H2,1H3.
What are the key properties of [2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate?
[2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate has a molecular weight of 274.45 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate is sourced from PubChem (CID 57059490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).