2-methyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine

C13H24S2 — CID 20549616

IUPAC2-methyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine
SMILESCC(C)CC1=C(CC(C)C)SC(C)CS1
InChIInChI=1S/C13H24S2/c1-9(2)6-12-13(7-10(3)4)15-11(5)8-14-12/h9-11H,6-8H2,1-5H3
InChIKeyUODHHUNGAMZQRG-UHFFFAOYSA-N
MW244.47 g/mol
LogP5.16
Rot. Bonds4

About 2-methyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine

2-methyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine (PubChem CID 20549616) has the molecular formula C13H24S2 and a molecular weight of 244.47 g/mol. Its IUPAC name is 2-methyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine.

Molecular Properties

Compound Name2-methyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine
PubChem CID20549616
Molecular FormulaC13H24S2
Molecular Weight244.47 g/mol
Exact Mass244.13
IUPAC Name2-methyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine
SMILESCC(C)CC1=C(CC(C)C)SC(C)CS1
InChIInChI=1S/C13H24S2/c1-9(2)6-12-13(7-10(3)4)15-11(5)8-14-12/h9-11H,6-8H2,1-5H3
InChIKeyUODHHUNGAMZQRG-UHFFFAOYSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.47
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,4,6,6-Tetramethyl-2,5-dihydrothiopyran
CID 15697621
3,4,5,6-Tetramethyl-6-methylsulfanyl-2,5-dihydrothiopyran
CID 134919707
2,3,4,6-Tetramethyl-6-methylsulfanyl-2,5-dihydrothiopyran
CID 134988748
2,3,4-Trimethyl-6-methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran
CID 134988798
5-Butyl-6-propyl-2,3-dihydro-1,4-dithiine
CID 24976139
5,6-Dipropyl-2,3-dihydro-1,4-dithiine
CID 13203355
2-Ethyl-2,3-dihydro-5,6-dipropyl-1,4-dithiin
CID 13203356
2,3-Dihydro-2-methyl-5,6-dipropyl-1,4-dithiin
CID 13203357
5,6-Dibutyl-2,3-dihydro-1,4-dithiine
CID 13203358
5,6-Bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine
CID 13203361
6-butan-2-yl-3,4-dihydro-2H-thiopyran
CID 14900893
5-Ethyl-6-propyl-2,3-dihydro-1,4-dithiine
CID 20324525

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine?
The IUPAC name of 2-methyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine (CID 20549616) is 2-methyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine.
What is the SMILES notation for 2-methyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine?
The canonical SMILES for 2-methyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine is CC(C)CC1=C(CC(C)C)SC(C)CS1.
What is the InChIKey of 2-methyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine?
The InChIKey is UODHHUNGAMZQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24S2/c1-9(2)6-12-13(7-10(3)4)15-11(5)8-14-12/h9-11H,6-8H2,1-5H3.
What are the key properties of 2-methyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine?
2-methyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine has a molecular weight of 244.47 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine is sourced from PubChem (CID 20549616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).