2-(2,6-dimethylphenyl)-1,3-benzodithiole

C15H14S2 — CID 102436425

IUPAC2-(2,6-dimethylphenyl)-1,3-benzodithiole
SMILESCc1cccc(C)c1C1Sc2ccccc2S1
InChIInChI=1S/C15H14S2/c1-10-6-5-7-11(2)14(10)15-16-12-8-3-4-9-13(12)17-15/h3-9,15H,1-2H3
InChIKeyKHHMPBYUKHGMHC-UHFFFAOYSA-N
MW258.41 g/mol
LogP5.20
Rot. Bonds1

About 2-(2,6-dimethylphenyl)-1,3-benzodithiole

2-(2,6-dimethylphenyl)-1,3-benzodithiole (PubChem CID 102436425) has the molecular formula C15H14S2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-1,3-benzodithiole.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-1,3-benzodithiole
PubChem CID102436425
Molecular FormulaC15H14S2
Molecular Weight258.41 g/mol
Exact Mass258.05
IUPAC Name2-(2,6-dimethylphenyl)-1,3-benzodithiole
SMILESCc1cccc(C)c1C1Sc2ccccc2S1
InChIInChI=1S/C15H14S2/c1-10-6-5-7-11(2)14(10)15-16-12-8-3-4-9-13(12)17-15/h3-9,15H,1-2H3
InChIKeyKHHMPBYUKHGMHC-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.41
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-1,3-benzodithiole?
The IUPAC name of 2-(2,6-dimethylphenyl)-1,3-benzodithiole (CID 102436425) is 2-(2,6-dimethylphenyl)-1,3-benzodithiole.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-1,3-benzodithiole?
The canonical SMILES for 2-(2,6-dimethylphenyl)-1,3-benzodithiole is Cc1cccc(C)c1C1Sc2ccccc2S1.
What is the InChIKey of 2-(2,6-dimethylphenyl)-1,3-benzodithiole?
The InChIKey is KHHMPBYUKHGMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14S2/c1-10-6-5-7-11(2)14(10)15-16-12-8-3-4-9-13(12)17-15/h3-9,15H,1-2H3.
What are the key properties of 2-(2,6-dimethylphenyl)-1,3-benzodithiole?
2-(2,6-dimethylphenyl)-1,3-benzodithiole has a molecular weight of 258.41 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-1,3-benzodithiole is sourced from PubChem (CID 102436425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).