bis(2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl)methanone

C25H26OS8 — CID 118108695

IUPACbis(2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl)methanone
SMILESCC1(C)Sc2cc3c(c(C(=O)c4c5c(cc6c4SC(C)(C)S6)SC(C)(C)S5)c2S1)SC(C)(C)S3
InChIInChI=1S/C25H26OS8/c1-22(2)27-11-9-12-19(32-23(3,4)28-12)15(18(11)31-22)17(26)16-20-13(29-24(5,6)33-20)10-14-21(16)34-25(7,8)30-14/h9-10H,1-8H3
InChIKeyJRFJLPOGHUVQIZ-UHFFFAOYSA-N
MW599.02 g/mol
LogP10.65
Rot. Bonds2

About bis(2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl)methanone

bis(2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl)methanone (PubChem CID 118108695) has the molecular formula C25H26OS8 and a molecular weight of 599.02 g/mol. Its IUPAC name is bis(2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl)methanone.

Molecular Properties

Compound Namebis(2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl)methanone
PubChem CID118108695
Molecular FormulaC25H26OS8
Molecular Weight599.02 g/mol
Exact Mass597.97
IUPAC Namebis(2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl)methanone
SMILESCC1(C)Sc2cc3c(c(C(=O)c4c5c(cc6c4SC(C)(C)S6)SC(C)(C)S5)c2S1)SC(C)(C)S3
InChIInChI=1S/C25H26OS8/c1-22(2)27-11-9-12-19(32-23(3,4)28-12)15(18(11)31-22)17(26)16-20-13(29-24(5,6)33-20)10-14-21(16)34-25(7,8)30-14/h9-10H,1-8H3
InChIKeyJRFJLPOGHUVQIZ-UHFFFAOYSA-N
XLogP10.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.02
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl)methanone?
The IUPAC name of bis(2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl)methanone (CID 118108695) is bis(2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl)methanone.
What is the SMILES notation for bis(2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl)methanone?
The canonical SMILES for bis(2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl)methanone is CC1(C)Sc2cc3c(c(C(=O)c4c5c(cc6c4SC(C)(C)S6)SC(C)(C)S5)c2S1)SC(C)(C)S3.
What is the InChIKey of bis(2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl)methanone?
The InChIKey is JRFJLPOGHUVQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26OS8/c1-22(2)27-11-9-12-19(32-23(3,4)28-12)15(18(11)31-22)17(26)16-20-13(29-24(5,6)33-20)10-14-21(16)34-25(7,8)30-14/h9-10H,1-8H3.
What are the key properties of bis(2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl)methanone?
bis(2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl)methanone has a molecular weight of 599.02 g/mol, XLogP of 10.65, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl)methanone is sourced from PubChem (CID 118108695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).