3-(1,3-benzodithiol-2-ylidene)-2,2-dimethylcyclopenta[a]naphthalen-1-one

C22H16OS2 — CID 10784773

IUPAC3-(1,3-benzodithiol-2-ylidene)-2,2-dimethylcyclopenta[a]naphthalen-1-one
SMILESCC1(C)C(=O)c2c(ccc3ccccc23)C1=C1Sc2ccccc2S1
InChIInChI=1S/C22H16OS2/c1-22(2)19(21-24-16-9-5-6-10-17(16)25-21)15-12-11-13-7-3-4-8-14(13)18(15)20(22)23/h3-12H,1-2H3
InChIKeyOLIWOLLCKACACG-UHFFFAOYSA-N
MW360.50 g/mol
LogP6.63
Rot. Bonds

About 3-(1,3-benzodithiol-2-ylidene)-2,2-dimethylcyclopenta[a]naphthalen-1-one

3-(1,3-benzodithiol-2-ylidene)-2,2-dimethylcyclopenta[a]naphthalen-1-one (PubChem CID 10784773) has the molecular formula C22H16OS2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 3-(1,3-benzodithiol-2-ylidene)-2,2-dimethylcyclopenta[a]naphthalen-1-one.

Molecular Properties

Compound Name3-(1,3-benzodithiol-2-ylidene)-2,2-dimethylcyclopenta[a]naphthalen-1-one
PubChem CID10784773
Molecular FormulaC22H16OS2
Molecular Weight360.50 g/mol
Exact Mass360.06
IUPAC Name3-(1,3-benzodithiol-2-ylidene)-2,2-dimethylcyclopenta[a]naphthalen-1-one
SMILESCC1(C)C(=O)c2c(ccc3ccccc23)C1=C1Sc2ccccc2S1
InChIInChI=1S/C22H16OS2/c1-22(2)19(21-24-16-9-5-6-10-17(16)25-21)15-12-11-13-7-3-4-8-14(13)18(15)20(22)23/h3-12H,1-2H3
InChIKeyOLIWOLLCKACACG-UHFFFAOYSA-N
XLogP6.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

nonacyclo[30.8.0.02,11.03,8.012,21.015,20.022,31.023,28.035,40]tetraconta-1(32),2(11),3,5,7,9,12(21),13,15,17,19,22(31),23,25,27,29,33,35,37,39-icosaene
CID 15525083
25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 59742066
25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;ethane
CID 90810570
3,3-dimethylbenzo[f][1,3]benzodioxin-1-one
CID 142590580
10-bromo-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 134182573
benzo[c]fluoren-7-one
CID 22413
12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethene
CID 91481070
25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;ethane;propane
CID 90957624
11,11-dimethylbenzo[a]fluorene;ethane
CID 144938734
7,7-dimethylbenzo[c]fluorene;hydroiodide
CID 144938625
2,3-dimethoxyphenanthrene-1,4-dione
CID 14003225
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodithiol-2-ylidene)-2,2-dimethylcyclopenta[a]naphthalen-1-one?
The IUPAC name of 3-(1,3-benzodithiol-2-ylidene)-2,2-dimethylcyclopenta[a]naphthalen-1-one (CID 10784773) is 3-(1,3-benzodithiol-2-ylidene)-2,2-dimethylcyclopenta[a]naphthalen-1-one.
What is the SMILES notation for 3-(1,3-benzodithiol-2-ylidene)-2,2-dimethylcyclopenta[a]naphthalen-1-one?
The canonical SMILES for 3-(1,3-benzodithiol-2-ylidene)-2,2-dimethylcyclopenta[a]naphthalen-1-one is CC1(C)C(=O)c2c(ccc3ccccc23)C1=C1Sc2ccccc2S1.
What is the InChIKey of 3-(1,3-benzodithiol-2-ylidene)-2,2-dimethylcyclopenta[a]naphthalen-1-one?
The InChIKey is OLIWOLLCKACACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16OS2/c1-22(2)19(21-24-16-9-5-6-10-17(16)25-21)15-12-11-13-7-3-4-8-14(13)18(15)20(22)23/h3-12H,1-2H3.
What are the key properties of 3-(1,3-benzodithiol-2-ylidene)-2,2-dimethylcyclopenta[a]naphthalen-1-one?
3-(1,3-benzodithiol-2-ylidene)-2,2-dimethylcyclopenta[a]naphthalen-1-one has a molecular weight of 360.50 g/mol, XLogP of 6.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodithiol-2-ylidene)-2,2-dimethylcyclopenta[a]naphthalen-1-one is sourced from PubChem (CID 10784773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).