3-methoxy-5,7-dimethyl-3,5-dihydro-2H-1,4-dithiepine

C8H14OS2 — CID 143850717

IUPAC3-methoxy-5,7-dimethyl-3,5-dihydro-2H-1,4-dithiepine
SMILESCOC1CSC(C)=CC(C)S1
InChIInChI=1S/C8H14OS2/c1-6-4-7(2)11-8(9-3)5-10-6/h4,7-8H,5H2,1-3H3
InChIKeyAOAXDPMLGJXRPY-UHFFFAOYSA-N
MW190.33 g/mol
LogP2.73
Rot. Bonds1

About 3-methoxy-5,7-dimethyl-3,5-dihydro-2H-1,4-dithiepine

3-methoxy-5,7-dimethyl-3,5-dihydro-2H-1,4-dithiepine (PubChem CID 143850717) has the molecular formula C8H14OS2 and a molecular weight of 190.33 g/mol. Its IUPAC name is 3-methoxy-5,7-dimethyl-3,5-dihydro-2H-1,4-dithiepine.

Molecular Properties

Compound Name3-methoxy-5,7-dimethyl-3,5-dihydro-2H-1,4-dithiepine
PubChem CID143850717
Molecular FormulaC8H14OS2
Molecular Weight190.33 g/mol
Exact Mass190.05
IUPAC Name3-methoxy-5,7-dimethyl-3,5-dihydro-2H-1,4-dithiepine
SMILESCOC1CSC(C)=CC(C)S1
InChIInChI=1S/C8H14OS2/c1-6-4-7(2)11-8(9-3)5-10-6/h4,7-8H,5H2,1-3H3
InChIKeyAOAXDPMLGJXRPY-UHFFFAOYSA-N
XLogP2.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5,7-dimethyl-3,5-dihydro-2H-1,4-dithiepine?
The IUPAC name of 3-methoxy-5,7-dimethyl-3,5-dihydro-2H-1,4-dithiepine (CID 143850717) is 3-methoxy-5,7-dimethyl-3,5-dihydro-2H-1,4-dithiepine.
What is the SMILES notation for 3-methoxy-5,7-dimethyl-3,5-dihydro-2H-1,4-dithiepine?
The canonical SMILES for 3-methoxy-5,7-dimethyl-3,5-dihydro-2H-1,4-dithiepine is COC1CSC(C)=CC(C)S1.
What is the InChIKey of 3-methoxy-5,7-dimethyl-3,5-dihydro-2H-1,4-dithiepine?
The InChIKey is AOAXDPMLGJXRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS2/c1-6-4-7(2)11-8(9-3)5-10-6/h4,7-8H,5H2,1-3H3.
What are the key properties of 3-methoxy-5,7-dimethyl-3,5-dihydro-2H-1,4-dithiepine?
3-methoxy-5,7-dimethyl-3,5-dihydro-2H-1,4-dithiepine has a molecular weight of 190.33 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5,7-dimethyl-3,5-dihydro-2H-1,4-dithiepine is sourced from PubChem (CID 143850717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).