2-ethyl-3-(2-ethylthiolan-3-yl)sulfonylthiolane

C12H22O2S3 — CID 90401468

IUPAC2-ethyl-3-(2-ethylthiolan-3-yl)sulfonylthiolane
SMILESCCC1SCCC1S(=O)(=O)C1CCSC1CC
InChIInChI=1S/C12H22O2S3/c1-3-9-11(5-7-15-9)17(13,14)12-6-8-16-10(12)4-2/h9-12H,3-8H2,1-2H3
InChIKeyNDJGCNBFPWJDJJ-UHFFFAOYSA-N
MW294.51 g/mol
LogP2.97
Rot. Bonds4

About 2-ethyl-3-(2-ethylthiolan-3-yl)sulfonylthiolane

2-ethyl-3-(2-ethylthiolan-3-yl)sulfonylthiolane (PubChem CID 90401468) has the molecular formula C12H22O2S3 and a molecular weight of 294.51 g/mol. Its IUPAC name is 2-ethyl-3-(2-ethylthiolan-3-yl)sulfonylthiolane.

Molecular Properties

Compound Name2-ethyl-3-(2-ethylthiolan-3-yl)sulfonylthiolane
PubChem CID90401468
Molecular FormulaC12H22O2S3
Molecular Weight294.51 g/mol
Exact Mass294.08
IUPAC Name2-ethyl-3-(2-ethylthiolan-3-yl)sulfonylthiolane
SMILESCCC1SCCC1S(=O)(=O)C1CCSC1CC
InChIInChI=1S/C12H22O2S3/c1-3-9-11(5-7-15-9)17(13,14)12-6-8-16-10(12)4-2/h9-12H,3-8H2,1-2H3
InChIKeyNDJGCNBFPWJDJJ-UHFFFAOYSA-N
XLogP2.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(2-ethylthiolan-3-yl)sulfonylthiolane?
The IUPAC name of 2-ethyl-3-(2-ethylthiolan-3-yl)sulfonylthiolane (CID 90401468) is 2-ethyl-3-(2-ethylthiolan-3-yl)sulfonylthiolane.
What is the SMILES notation for 2-ethyl-3-(2-ethylthiolan-3-yl)sulfonylthiolane?
The canonical SMILES for 2-ethyl-3-(2-ethylthiolan-3-yl)sulfonylthiolane is CCC1SCCC1S(=O)(=O)C1CCSC1CC.
What is the InChIKey of 2-ethyl-3-(2-ethylthiolan-3-yl)sulfonylthiolane?
The InChIKey is NDJGCNBFPWJDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S3/c1-3-9-11(5-7-15-9)17(13,14)12-6-8-16-10(12)4-2/h9-12H,3-8H2,1-2H3.
What are the key properties of 2-ethyl-3-(2-ethylthiolan-3-yl)sulfonylthiolane?
2-ethyl-3-(2-ethylthiolan-3-yl)sulfonylthiolane has a molecular weight of 294.51 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(2-ethylthiolan-3-yl)sulfonylthiolane is sourced from PubChem (CID 90401468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).