3-(4-methylphenyl)-1,4-benzodithiine

C15H12S2 — CID 11459536

IUPAC3-(4-methylphenyl)-1,4-benzodithiine
SMILESCc1ccc(C2=CSc3ccccc3S2)cc1
InChIInChI=1S/C15H12S2/c1-11-6-8-12(9-7-11)15-10-16-13-4-2-3-5-14(13)17-15/h2-10H,1H3
InChIKeyJXUGXJWMAYSAPV-UHFFFAOYSA-N
MW256.40 g/mol
LogP5.19
Rot. Bonds1

About 3-(4-methylphenyl)-1,4-benzodithiine

3-(4-methylphenyl)-1,4-benzodithiine (PubChem CID 11459536) has the molecular formula C15H12S2 and a molecular weight of 256.40 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1,4-benzodithiine.

Molecular Properties

Compound Name3-(4-methylphenyl)-1,4-benzodithiine
PubChem CID11459536
Molecular FormulaC15H12S2
Molecular Weight256.40 g/mol
Exact Mass256.04
IUPAC Name3-(4-methylphenyl)-1,4-benzodithiine
SMILESCc1ccc(C2=CSc3ccccc3S2)cc1
InChIInChI=1S/C15H12S2/c1-11-6-8-12(9-7-11)15-10-16-13-4-2-3-5-14(13)17-15/h2-10H,1H3
InChIKeyJXUGXJWMAYSAPV-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.40
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1,4-benzodithiine?
The IUPAC name of 3-(4-methylphenyl)-1,4-benzodithiine (CID 11459536) is 3-(4-methylphenyl)-1,4-benzodithiine.
What is the SMILES notation for 3-(4-methylphenyl)-1,4-benzodithiine?
The canonical SMILES for 3-(4-methylphenyl)-1,4-benzodithiine is Cc1ccc(C2=CSc3ccccc3S2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1,4-benzodithiine?
The InChIKey is JXUGXJWMAYSAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12S2/c1-11-6-8-12(9-7-11)15-10-16-13-4-2-3-5-14(13)17-15/h2-10H,1H3.
What are the key properties of 3-(4-methylphenyl)-1,4-benzodithiine?
3-(4-methylphenyl)-1,4-benzodithiine has a molecular weight of 256.40 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1,4-benzodithiine is sourced from PubChem (CID 11459536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).