7,8-dimethyl-3-phenyl-1,5-dihydro-2,4-benzodithiepine

C17H18S2 — CID 694094

IUPAC7,8-dimethyl-3-phenyl-1,5-dihydro-2,4-benzodithiepine
SMILESCc1cc2c(cc1C)CSC(c1ccccc1)SC2
InChIInChI=1S/C17H18S2/c1-12-8-15-10-18-17(14-6-4-3-5-7-14)19-11-16(15)9-13(12)2/h3-9,17H,10-11H2,1-2H3
InChIKeyHQRAPJHAYXQOFB-UHFFFAOYSA-N
MW286.47 g/mol
LogP5.48
Rot. Bonds1

About 7,8-dimethyl-3-phenyl-1,5-dihydro-2,4-benzodithiepine

7,8-dimethyl-3-phenyl-1,5-dihydro-2,4-benzodithiepine (PubChem CID 694094) has the molecular formula C17H18S2 and a molecular weight of 286.47 g/mol. Its IUPAC name is 7,8-dimethyl-3-phenyl-1,5-dihydro-2,4-benzodithiepine.

Molecular Properties

Compound Name7,8-dimethyl-3-phenyl-1,5-dihydro-2,4-benzodithiepine
PubChem CID694094
Molecular FormulaC17H18S2
Molecular Weight286.47 g/mol
Exact Mass286.08
IUPAC Name7,8-dimethyl-3-phenyl-1,5-dihydro-2,4-benzodithiepine
SMILESCc1cc2c(cc1C)CSC(c1ccccc1)SC2
InChIInChI=1S/C17H18S2/c1-12-8-15-10-18-17(14-6-4-3-5-7-14)19-11-16(15)9-13(12)2/h3-9,17H,10-11H2,1-2H3
InChIKeyHQRAPJHAYXQOFB-UHFFFAOYSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.47
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7,8-dimethyl-3-phenyl-1,5-dihydro-2,4-benzodithiepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-3-phenyl-1,5-dihydro-2,4-benzodithiepine?
The IUPAC name of 7,8-dimethyl-3-phenyl-1,5-dihydro-2,4-benzodithiepine (CID 694094) is 7,8-dimethyl-3-phenyl-1,5-dihydro-2,4-benzodithiepine.
What is the SMILES notation for 7,8-dimethyl-3-phenyl-1,5-dihydro-2,4-benzodithiepine?
The canonical SMILES for 7,8-dimethyl-3-phenyl-1,5-dihydro-2,4-benzodithiepine is Cc1cc2c(cc1C)CSC(c1ccccc1)SC2.
What is the InChIKey of 7,8-dimethyl-3-phenyl-1,5-dihydro-2,4-benzodithiepine?
The InChIKey is HQRAPJHAYXQOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18S2/c1-12-8-15-10-18-17(14-6-4-3-5-7-14)19-11-16(15)9-13(12)2/h3-9,17H,10-11H2,1-2H3.
What are the key properties of 7,8-dimethyl-3-phenyl-1,5-dihydro-2,4-benzodithiepine?
7,8-dimethyl-3-phenyl-1,5-dihydro-2,4-benzodithiepine has a molecular weight of 286.47 g/mol, XLogP of 5.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-3-phenyl-1,5-dihydro-2,4-benzodithiepine is sourced from PubChem (CID 694094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).