2-(2-cyclopentylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-benzodithiole

C16H12S6 — CID 10644460

IUPAC2-(2-cyclopentylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-benzodithiole
SMILESc1ccc2c(c1)SC(=C1SC3=C(SC(=C4CCCC4)S3)S1)S2
InChIInChI=1S/C16H12S6/c1-2-6-9(5-1)12-19-15-16(20-12)22-14(21-15)13-17-10-7-3-4-8-11(10)18-13/h3-4,7-8H,1-2,5-6H2
InChIKeyURDNCCHRIMYBJC-UHFFFAOYSA-N
MW396.67 g/mol
LogP7.88
Rot. Bonds

About 2-(2-cyclopentylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-benzodithiole

2-(2-cyclopentylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-benzodithiole (PubChem CID 10644460) has the molecular formula C16H12S6 and a molecular weight of 396.67 g/mol. Its IUPAC name is 2-(2-cyclopentylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-benzodithiole.

Molecular Properties

Compound Name2-(2-cyclopentylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-benzodithiole
PubChem CID10644460
Molecular FormulaC16H12S6
Molecular Weight396.67 g/mol
Exact Mass395.93
IUPAC Name2-(2-cyclopentylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-benzodithiole
SMILESc1ccc2c(c1)SC(=C1SC3=C(SC(=C4CCCC4)S3)S1)S2
InChIInChI=1S/C16H12S6/c1-2-6-9(5-1)12-19-15-16(20-12)22-14(21-15)13-17-10-7-3-4-8-11(10)18-13/h3-4,7-8H,1-2,5-6H2
InChIKeyURDNCCHRIMYBJC-UHFFFAOYSA-N
XLogP7.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.67
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-benzodithiole?
The IUPAC name of 2-(2-cyclopentylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-benzodithiole (CID 10644460) is 2-(2-cyclopentylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-benzodithiole.
What is the SMILES notation for 2-(2-cyclopentylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-benzodithiole?
The canonical SMILES for 2-(2-cyclopentylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-benzodithiole is c1ccc2c(c1)SC(=C1SC3=C(SC(=C4CCCC4)S3)S1)S2.
What is the InChIKey of 2-(2-cyclopentylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-benzodithiole?
The InChIKey is URDNCCHRIMYBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12S6/c1-2-6-9(5-1)12-19-15-16(20-12)22-14(21-15)13-17-10-7-3-4-8-11(10)18-13/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 2-(2-cyclopentylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-benzodithiole?
2-(2-cyclopentylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-benzodithiole has a molecular weight of 396.67 g/mol, XLogP of 7.88, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-benzodithiole is sourced from PubChem (CID 10644460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).