2-ethyl-3-(2-ethyl-1,1-dioxothiolan-3-yl)sulfonylthiolane 1,1-dioxide

C12H22O6S3 — CID 90401469

IUPAC2-ethyl-3-(2-ethyl-1,1-dioxothiolan-3-yl)sulfonylthiolane 1,1-dioxide
SMILESCCC1C(S(=O)(=O)C2CCS(=O)(=O)C2CC)CCS1(=O)=O
InChIInChI=1S/C12H22O6S3/c1-3-9-11(5-7-19(9,13)14)21(17,18)12-6-8-20(15,16)10(12)4-2/h9-12H,3-8H2,1-2H3
InChIKeyLCRWCMXGNQBJEF-UHFFFAOYSA-N
MW358.50 g/mol
LogP0.33
Rot. Bonds4

About 2-ethyl-3-(2-ethyl-1,1-dioxothiolan-3-yl)sulfonylthiolane 1,1-dioxide

2-ethyl-3-(2-ethyl-1,1-dioxothiolan-3-yl)sulfonylthiolane 1,1-dioxide (PubChem CID 90401469) has the molecular formula C12H22O6S3 and a molecular weight of 358.50 g/mol. Its IUPAC name is 2-ethyl-3-(2-ethyl-1,1-dioxothiolan-3-yl)sulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name2-ethyl-3-(2-ethyl-1,1-dioxothiolan-3-yl)sulfonylthiolane 1,1-dioxide
PubChem CID90401469
Molecular FormulaC12H22O6S3
Molecular Weight358.50 g/mol
Exact Mass358.06
IUPAC Name2-ethyl-3-(2-ethyl-1,1-dioxothiolan-3-yl)sulfonylthiolane 1,1-dioxide
SMILESCCC1C(S(=O)(=O)C2CCS(=O)(=O)C2CC)CCS1(=O)=O
InChIInChI=1S/C12H22O6S3/c1-3-9-11(5-7-19(9,13)14)21(17,18)12-6-8-20(15,16)10(12)4-2/h9-12H,3-8H2,1-2H3
InChIKeyLCRWCMXGNQBJEF-UHFFFAOYSA-N
XLogP0.33
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(2-ethyl-1,1-dioxothiolan-3-yl)sulfonylthiolane 1,1-dioxide?
The IUPAC name of 2-ethyl-3-(2-ethyl-1,1-dioxothiolan-3-yl)sulfonylthiolane 1,1-dioxide (CID 90401469) is 2-ethyl-3-(2-ethyl-1,1-dioxothiolan-3-yl)sulfonylthiolane 1,1-dioxide.
What is the SMILES notation for 2-ethyl-3-(2-ethyl-1,1-dioxothiolan-3-yl)sulfonylthiolane 1,1-dioxide?
The canonical SMILES for 2-ethyl-3-(2-ethyl-1,1-dioxothiolan-3-yl)sulfonylthiolane 1,1-dioxide is CCC1C(S(=O)(=O)C2CCS(=O)(=O)C2CC)CCS1(=O)=O.
What is the InChIKey of 2-ethyl-3-(2-ethyl-1,1-dioxothiolan-3-yl)sulfonylthiolane 1,1-dioxide?
The InChIKey is LCRWCMXGNQBJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6S3/c1-3-9-11(5-7-19(9,13)14)21(17,18)12-6-8-20(15,16)10(12)4-2/h9-12H,3-8H2,1-2H3.
What are the key properties of 2-ethyl-3-(2-ethyl-1,1-dioxothiolan-3-yl)sulfonylthiolane 1,1-dioxide?
2-ethyl-3-(2-ethyl-1,1-dioxothiolan-3-yl)sulfonylthiolane 1,1-dioxide has a molecular weight of 358.50 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(2-ethyl-1,1-dioxothiolan-3-yl)sulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 90401469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).