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

C14H10S6 — CID 10499419

IUPAC2-(5-propan-2-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)-1,3-benzodithiole
SMILESCC(C)=C1SC2=C(S1)SC(=C1Sc3ccccc3S1)S2
InChIInChI=1S/C14H10S6/c1-7(2)10-17-13-14(18-10)20-12(19-13)11-15-8-5-3-4-6-9(8)16-11/h3-6H,1-2H3
InChIKeyAEEWAHOHDIVBPQ-UHFFFAOYSA-N
MW370.64 g/mol
LogP7.35
Rot. Bonds

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

2-(5-propan-2-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)-1,3-benzodithiole (PubChem CID 10499419) has the molecular formula C14H10S6 and a molecular weight of 370.64 g/mol. Its IUPAC name is 2-(5-propan-2-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)-1,3-benzodithiole.

Molecular Properties

Compound Name2-(5-propan-2-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)-1,3-benzodithiole
PubChem CID10499419
Molecular FormulaC14H10S6
Molecular Weight370.64 g/mol
Exact Mass369.91
IUPAC Name2-(5-propan-2-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)-1,3-benzodithiole
SMILESCC(C)=C1SC2=C(S1)SC(=C1Sc3ccccc3S1)S2
InChIInChI=1S/C14H10S6/c1-7(2)10-17-13-14(18-10)20-12(19-13)11-15-8-5-3-4-6-9(8)16-11/h3-6H,1-2H3
InChIKeyAEEWAHOHDIVBPQ-UHFFFAOYSA-N
XLogP7.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.64
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-propan-2-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)-1,3-benzodithiole?
The IUPAC name of 2-(5-propan-2-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)-1,3-benzodithiole (CID 10499419) is 2-(5-propan-2-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)-1,3-benzodithiole.
What is the SMILES notation for 2-(5-propan-2-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)-1,3-benzodithiole?
The canonical SMILES for 2-(5-propan-2-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)-1,3-benzodithiole is CC(C)=C1SC2=C(S1)SC(=C1Sc3ccccc3S1)S2.
What is the InChIKey of 2-(5-propan-2-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)-1,3-benzodithiole?
The InChIKey is AEEWAHOHDIVBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10S6/c1-7(2)10-17-13-14(18-10)20-12(19-13)11-15-8-5-3-4-6-9(8)16-11/h3-6H,1-2H3.
What are the key properties of 2-(5-propan-2-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)-1,3-benzodithiole?
2-(5-propan-2-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)-1,3-benzodithiole has a molecular weight of 370.64 g/mol, XLogP of 7.35, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-propan-2-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)-1,3-benzodithiole is sourced from PubChem (CID 10499419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).