2-methylsulfanyl-2-(2-methylsulfanyl-1,3-benzodithiol-2-yl)-1,3-benzodithiole

C16H14S6 — CID 13165082

IUPAC2-methylsulfanyl-2-(2-methylsulfanyl-1,3-benzodithiol-2-yl)-1,3-benzodithiole
SMILESCSC1(C2(SC)Sc3ccccc3S2)Sc2ccccc2S1
InChIInChI=1S/C16H14S6/c1-17-15(19-11-7-3-4-8-12(11)20-15)16(18-2)21-13-9-5-6-10-14(13)22-16/h3-10H,1-2H3
InChIKeyKOZQKVSVYXHDOT-UHFFFAOYSA-N
MW398.69 g/mol
LogP6.82
Rot. Bonds3

About 2-methylsulfanyl-2-(2-methylsulfanyl-1,3-benzodithiol-2-yl)-1,3-benzodithiole

2-methylsulfanyl-2-(2-methylsulfanyl-1,3-benzodithiol-2-yl)-1,3-benzodithiole (PubChem CID 13165082) has the molecular formula C16H14S6 and a molecular weight of 398.69 g/mol. Its IUPAC name is 2-methylsulfanyl-2-(2-methylsulfanyl-1,3-benzodithiol-2-yl)-1,3-benzodithiole.

Molecular Properties

Compound Name2-methylsulfanyl-2-(2-methylsulfanyl-1,3-benzodithiol-2-yl)-1,3-benzodithiole
PubChem CID13165082
Molecular FormulaC16H14S6
Molecular Weight398.69 g/mol
Exact Mass397.94
IUPAC Name2-methylsulfanyl-2-(2-methylsulfanyl-1,3-benzodithiol-2-yl)-1,3-benzodithiole
SMILESCSC1(C2(SC)Sc3ccccc3S2)Sc2ccccc2S1
InChIInChI=1S/C16H14S6/c1-17-15(19-11-7-3-4-8-12(11)20-15)16(18-2)21-13-9-5-6-10-14(13)22-16/h3-10H,1-2H3
InChIKeyKOZQKVSVYXHDOT-UHFFFAOYSA-N
XLogP6.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.69
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methylsulfanyl-2-(2-methylsulfanyl-1,3-benzodithiol-2-yl)-1,3-benzodithiole 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 2-methylsulfanyl-2-(2-methylsulfanyl-1,3-benzodithiol-2-yl)-1,3-benzodithiole?
The IUPAC name of 2-methylsulfanyl-2-(2-methylsulfanyl-1,3-benzodithiol-2-yl)-1,3-benzodithiole (CID 13165082) is 2-methylsulfanyl-2-(2-methylsulfanyl-1,3-benzodithiol-2-yl)-1,3-benzodithiole.
What is the SMILES notation for 2-methylsulfanyl-2-(2-methylsulfanyl-1,3-benzodithiol-2-yl)-1,3-benzodithiole?
The canonical SMILES for 2-methylsulfanyl-2-(2-methylsulfanyl-1,3-benzodithiol-2-yl)-1,3-benzodithiole is CSC1(C2(SC)Sc3ccccc3S2)Sc2ccccc2S1.
What is the InChIKey of 2-methylsulfanyl-2-(2-methylsulfanyl-1,3-benzodithiol-2-yl)-1,3-benzodithiole?
The InChIKey is KOZQKVSVYXHDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14S6/c1-17-15(19-11-7-3-4-8-12(11)20-15)16(18-2)21-13-9-5-6-10-14(13)22-16/h3-10H,1-2H3.
What are the key properties of 2-methylsulfanyl-2-(2-methylsulfanyl-1,3-benzodithiol-2-yl)-1,3-benzodithiole?
2-methylsulfanyl-2-(2-methylsulfanyl-1,3-benzodithiol-2-yl)-1,3-benzodithiole has a molecular weight of 398.69 g/mol, XLogP of 6.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-2-(2-methylsulfanyl-1,3-benzodithiol-2-yl)-1,3-benzodithiole is sourced from PubChem (CID 13165082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).