1-(2,2,6,6-tetramethyl-8-pentanoyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)pentan-1-one

C22H30O2S4 — CID 163575956

IUPAC1-(2,2,6,6-tetramethyl-8-pentanoyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)pentan-1-one
SMILESCCCCC(=O)c1c2c(c(C(=O)CCCC)c3c1SC(C)(C)S3)SC(C)(C)S2
InChIInChI=1S/C22H30O2S4/c1-7-9-11-13(23)15-17-19(27-21(3,4)25-17)16(14(24)12-10-8-2)20-18(15)26-22(5,6)28-20/h7-12H2,1-6H3
InChIKeyGDMCKYAUWQVWIF-UHFFFAOYSA-N
MW454.75 g/mol
LogP8.30
Rot. Bonds8

About 1-(2,2,6,6-tetramethyl-8-pentanoyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)pentan-1-one

1-(2,2,6,6-tetramethyl-8-pentanoyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)pentan-1-one (PubChem CID 163575956) has the molecular formula C22H30O2S4 and a molecular weight of 454.75 g/mol. Its IUPAC name is 1-(2,2,6,6-tetramethyl-8-pentanoyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)pentan-1-one.

Molecular Properties

Compound Name1-(2,2,6,6-tetramethyl-8-pentanoyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)pentan-1-one
PubChem CID163575956
Molecular FormulaC22H30O2S4
Molecular Weight454.75 g/mol
Exact Mass454.11
IUPAC Name1-(2,2,6,6-tetramethyl-8-pentanoyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)pentan-1-one
SMILESCCCCC(=O)c1c2c(c(C(=O)CCCC)c3c1SC(C)(C)S3)SC(C)(C)S2
InChIInChI=1S/C22H30O2S4/c1-7-9-11-13(23)15-17-19(27-21(3,4)25-17)16(14(24)12-10-8-2)20-18(15)26-22(5,6)28-20/h7-12H2,1-6H3
InChIKeyGDMCKYAUWQVWIF-UHFFFAOYSA-N
XLogP8.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.75
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,6,6-tetramethyl-8-pentanoyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)pentan-1-one?
The IUPAC name of 1-(2,2,6,6-tetramethyl-8-pentanoyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)pentan-1-one (CID 163575956) is 1-(2,2,6,6-tetramethyl-8-pentanoyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)pentan-1-one.
What is the SMILES notation for 1-(2,2,6,6-tetramethyl-8-pentanoyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)pentan-1-one?
The canonical SMILES for 1-(2,2,6,6-tetramethyl-8-pentanoyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)pentan-1-one is CCCCC(=O)c1c2c(c(C(=O)CCCC)c3c1SC(C)(C)S3)SC(C)(C)S2.
What is the InChIKey of 1-(2,2,6,6-tetramethyl-8-pentanoyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)pentan-1-one?
The InChIKey is GDMCKYAUWQVWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S4/c1-7-9-11-13(23)15-17-19(27-21(3,4)25-17)16(14(24)12-10-8-2)20-18(15)26-22(5,6)28-20/h7-12H2,1-6H3.
What are the key properties of 1-(2,2,6,6-tetramethyl-8-pentanoyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)pentan-1-one?
1-(2,2,6,6-tetramethyl-8-pentanoyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)pentan-1-one has a molecular weight of 454.75 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,6,6-tetramethyl-8-pentanoyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)pentan-1-one is sourced from PubChem (CID 163575956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).