ethyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate

C14H16O6S2 — CID 134142691

IUPACethyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate
SMILESCCOC(=O)c1cccc(C2=CS(=O)(=O)CCCS2(=O)=O)c1
InChIInChI=1S/C14H16O6S2/c1-2-20-14(15)12-6-3-5-11(9-12)13-10-21(16,17)7-4-8-22(13,18)19/h3,5-6,9-10H,2,4,7-8H2,1H3
InChIKeyUEELKEKGNIVPJI-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.39
Rot. Bonds3

About ethyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate

ethyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate (PubChem CID 134142691) has the molecular formula C14H16O6S2 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate
PubChem CID134142691
Molecular FormulaC14H16O6S2
Molecular Weight344.41 g/mol
Exact Mass344.04
IUPAC Nameethyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate
SMILESCCOC(=O)c1cccc(C2=CS(=O)(=O)CCCS2(=O)=O)c1
InChIInChI=1S/C14H16O6S2/c1-2-20-14(15)12-6-3-5-11(9-12)13-10-21(16,17)7-4-8-22(13,18)19/h3,5-6,9-10H,2,4,7-8H2,1H3
InChIKeyUEELKEKGNIVPJI-UHFFFAOYSA-N
XLogP1.39
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate?
The IUPAC name of ethyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate (CID 134142691) is ethyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate.
What is the SMILES notation for ethyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate?
The canonical SMILES for ethyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate is CCOC(=O)c1cccc(C2=CS(=O)(=O)CCCS2(=O)=O)c1.
What is the InChIKey of ethyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate?
The InChIKey is UEELKEKGNIVPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6S2/c1-2-20-14(15)12-6-3-5-11(9-12)13-10-21(16,17)7-4-8-22(13,18)19/h3,5-6,9-10H,2,4,7-8H2,1H3.
What are the key properties of ethyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate?
ethyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate has a molecular weight of 344.41 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate is sourced from PubChem (CID 134142691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).