2-(2-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide

C12H14O5S2 — CID 101061658

IUPAC2-(2-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
SMILESCOc1ccccc1C1=CS(=O)(=O)CCCS1(=O)=O
InChIInChI=1S/C12H14O5S2/c1-17-11-6-3-2-5-10(11)12-9-18(13,14)7-4-8-19(12,15)16/h2-3,5-6,9H,4,7-8H2,1H3
InChIKeyIOKNUEXREUPODF-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.23
Rot. Bonds2

About 2-(2-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide

2-(2-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide (PubChem CID 101061658) has the molecular formula C12H14O5S2 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
PubChem CID101061658
Molecular FormulaC12H14O5S2
Molecular Weight302.37 g/mol
Exact Mass302.03
IUPAC Name2-(2-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
SMILESCOc1ccccc1C1=CS(=O)(=O)CCCS1(=O)=O
InChIInChI=1S/C12H14O5S2/c1-17-11-6-3-2-5-10(11)12-9-18(13,14)7-4-8-19(12,15)16/h2-3,5-6,9H,4,7-8H2,1H3
InChIKeyIOKNUEXREUPODF-UHFFFAOYSA-N
XLogP1.23
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
The IUPAC name of 2-(2-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide (CID 101061658) is 2-(2-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide.
What is the SMILES notation for 2-(2-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
The canonical SMILES for 2-(2-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide is COc1ccccc1C1=CS(=O)(=O)CCCS1(=O)=O.
What is the InChIKey of 2-(2-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
The InChIKey is IOKNUEXREUPODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S2/c1-17-11-6-3-2-5-10(11)12-9-18(13,14)7-4-8-19(12,15)16/h2-3,5-6,9H,4,7-8H2,1H3.
What are the key properties of 2-(2-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
2-(2-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide has a molecular weight of 302.37 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide is sourced from PubChem (CID 101061658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).