5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine

C7H12S2 — CID 12920047

IUPAC5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine
SMILESCCC1=C(C)SCCS1
InChIInChI=1S/C7H12S2/c1-3-7-6(2)8-4-5-9-7/h3-5H2,1-2H3
InChIKeyNNGRLESDKRVQSR-UHFFFAOYSA-N
MW160.31 g/mol
LogP3.11
Rot. Bonds1

About 5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine

5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine (PubChem CID 12920047) has the molecular formula C7H12S2 and a molecular weight of 160.31 g/mol. Its IUPAC name is 5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine.

Molecular Properties

Compound Name5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine
PubChem CID12920047
Molecular FormulaC7H12S2
Molecular Weight160.31 g/mol
Exact Mass160.04
IUPAC Name5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine
SMILESCCC1=C(C)SCCS1
InChIInChI=1S/C7H12S2/c1-3-7-6(2)8-4-5-9-7/h3-5H2,1-2H3
InChIKeyNNGRLESDKRVQSR-UHFFFAOYSA-N
XLogP3.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine?
The IUPAC name of 5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine (CID 12920047) is 5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine.
What is the SMILES notation for 5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine?
The canonical SMILES for 5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine is CCC1=C(C)SCCS1.
What is the InChIKey of 5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine?
The InChIKey is NNGRLESDKRVQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S2/c1-3-7-6(2)8-4-5-9-7/h3-5H2,1-2H3.
What are the key properties of 5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine?
5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine has a molecular weight of 160.31 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine is sourced from PubChem (CID 12920047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).