5-methyl-2-[4-(5-methyl-1,3-benzodithiol-2-yl)phenyl]-1,3-benzodithiole

C22H18S4 — CID 4613767

IUPAC5-methyl-2-[4-(5-methyl-1,3-benzodithiol-2-yl)phenyl]-1,3-benzodithiole
SMILESCc1ccc2c(c1)SC(c1ccc(C3Sc4ccc(C)cc4S3)cc1)S2
InChIInChI=1S/C22H18S4/c1-13-3-9-17-19(11-13)25-21(23-17)15-5-7-16(8-6-15)22-24-18-10-4-14(2)12-20(18)26-22/h3-12,21-22H,1-2H3
InChIKeyVIQRSHKIKHIZKM-UHFFFAOYSA-N
MW410.65 g/mol
LogP8.10
Rot. Bonds2

About 5-methyl-2-[4-(5-methyl-1,3-benzodithiol-2-yl)phenyl]-1,3-benzodithiole

5-methyl-2-[4-(5-methyl-1,3-benzodithiol-2-yl)phenyl]-1,3-benzodithiole (PubChem CID 4613767) has the molecular formula C22H18S4 and a molecular weight of 410.65 g/mol. Its IUPAC name is 5-methyl-2-[4-(5-methyl-1,3-benzodithiol-2-yl)phenyl]-1,3-benzodithiole.

Molecular Properties

Compound Name5-methyl-2-[4-(5-methyl-1,3-benzodithiol-2-yl)phenyl]-1,3-benzodithiole
PubChem CID4613767
Molecular FormulaC22H18S4
Molecular Weight410.65 g/mol
Exact Mass410.03
IUPAC Name5-methyl-2-[4-(5-methyl-1,3-benzodithiol-2-yl)phenyl]-1,3-benzodithiole
SMILESCc1ccc2c(c1)SC(c1ccc(C3Sc4ccc(C)cc4S3)cc1)S2
InChIInChI=1S/C22H18S4/c1-13-3-9-17-19(11-13)25-21(23-17)15-5-7-16(8-6-15)22-24-18-10-4-14(2)12-20(18)26-22/h3-12,21-22H,1-2H3
InChIKeyVIQRSHKIKHIZKM-UHFFFAOYSA-N
XLogP8.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(5-methyl-1,3-benzodithiol-2-yl)phenyl]-1,3-benzodithiole?
The IUPAC name of 5-methyl-2-[4-(5-methyl-1,3-benzodithiol-2-yl)phenyl]-1,3-benzodithiole (CID 4613767) is 5-methyl-2-[4-(5-methyl-1,3-benzodithiol-2-yl)phenyl]-1,3-benzodithiole.
What is the SMILES notation for 5-methyl-2-[4-(5-methyl-1,3-benzodithiol-2-yl)phenyl]-1,3-benzodithiole?
The canonical SMILES for 5-methyl-2-[4-(5-methyl-1,3-benzodithiol-2-yl)phenyl]-1,3-benzodithiole is Cc1ccc2c(c1)SC(c1ccc(C3Sc4ccc(C)cc4S3)cc1)S2.
What is the InChIKey of 5-methyl-2-[4-(5-methyl-1,3-benzodithiol-2-yl)phenyl]-1,3-benzodithiole?
The InChIKey is VIQRSHKIKHIZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18S4/c1-13-3-9-17-19(11-13)25-21(23-17)15-5-7-16(8-6-15)22-24-18-10-4-14(2)12-20(18)26-22/h3-12,21-22H,1-2H3.
What are the key properties of 5-methyl-2-[4-(5-methyl-1,3-benzodithiol-2-yl)phenyl]-1,3-benzodithiole?
5-methyl-2-[4-(5-methyl-1,3-benzodithiol-2-yl)phenyl]-1,3-benzodithiole has a molecular weight of 410.65 g/mol, XLogP of 8.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(5-methyl-1,3-benzodithiol-2-yl)phenyl]-1,3-benzodithiole is sourced from PubChem (CID 4613767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).