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

C13H24S2 — CID 20549610

IUPAC5,6-dibutyl-2-methyl-2,3-dihydro-1,4-dithiine
SMILESCCCCC1=C(CCCC)SC(C)CS1
InChIInChI=1S/C13H24S2/c1-4-6-8-12-13(9-7-5-2)15-11(3)10-14-12/h11H,4-10H2,1-3H3
InChIKeyLLWKMERHOXDRAP-UHFFFAOYSA-N
MW244.47 g/mol
LogP5.45
Rot. Bonds6

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

5,6-dibutyl-2-methyl-2,3-dihydro-1,4-dithiine (PubChem CID 20549610) has the molecular formula C13H24S2 and a molecular weight of 244.47 g/mol. Its IUPAC name is 5,6-dibutyl-2-methyl-2,3-dihydro-1,4-dithiine.

Molecular Properties

Compound Name5,6-dibutyl-2-methyl-2,3-dihydro-1,4-dithiine
PubChem CID20549610
Molecular FormulaC13H24S2
Molecular Weight244.47 g/mol
Exact Mass244.13
IUPAC Name5,6-dibutyl-2-methyl-2,3-dihydro-1,4-dithiine
SMILESCCCCC1=C(CCCC)SC(C)CS1
InChIInChI=1S/C13H24S2/c1-4-6-8-12-13(9-7-5-2)15-11(3)10-14-12/h11H,4-10H2,1-3H3
InChIKeyLLWKMERHOXDRAP-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.47
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-dibutyl-2-methyl-2,3-dihydro-1,4-dithiine?
The IUPAC name of 5,6-dibutyl-2-methyl-2,3-dihydro-1,4-dithiine (CID 20549610) is 5,6-dibutyl-2-methyl-2,3-dihydro-1,4-dithiine.
What is the SMILES notation for 5,6-dibutyl-2-methyl-2,3-dihydro-1,4-dithiine?
The canonical SMILES for 5,6-dibutyl-2-methyl-2,3-dihydro-1,4-dithiine is CCCCC1=C(CCCC)SC(C)CS1.
What is the InChIKey of 5,6-dibutyl-2-methyl-2,3-dihydro-1,4-dithiine?
The InChIKey is LLWKMERHOXDRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24S2/c1-4-6-8-12-13(9-7-5-2)15-11(3)10-14-12/h11H,4-10H2,1-3H3.
What are the key properties of 5,6-dibutyl-2-methyl-2,3-dihydro-1,4-dithiine?
5,6-dibutyl-2-methyl-2,3-dihydro-1,4-dithiine has a molecular weight of 244.47 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibutyl-2-methyl-2,3-dihydro-1,4-dithiine is sourced from PubChem (CID 20549610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).