1,2-dimethyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-4,6,8,10,12,14,16,18-octaene

C20H16S2 — CID 101191828

IUPAC1,2-dimethyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-4,6,8,10,12,14,16,18-octaene
SMILESCC12Sc3ccccc3C1=CC=C1c3ccccc3SC12C
InChIInChI=1S/C20H16S2/c1-19-15(13-7-3-5-9-17(13)21-19)11-12-16-14-8-4-6-10-18(14)22-20(16,19)2/h3-12H,1-2H3
InChIKeyMXPGDRGIVXHVCT-UHFFFAOYSA-N
MW320.48 g/mol
LogP5.90
Rot. Bonds

About 1,2-dimethyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-4,6,8,10,12,14,16,18-octaene

1,2-dimethyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-4,6,8,10,12,14,16,18-octaene (PubChem CID 101191828) has the molecular formula C20H16S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 1,2-dimethyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-4,6,8,10,12,14,16,18-octaene.

Molecular Properties

Compound Name1,2-dimethyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-4,6,8,10,12,14,16,18-octaene
PubChem CID101191828
Molecular FormulaC20H16S2
Molecular Weight320.48 g/mol
Exact Mass320.07
IUPAC Name1,2-dimethyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-4,6,8,10,12,14,16,18-octaene
SMILESCC12Sc3ccccc3C1=CC=C1c3ccccc3SC12C
InChIInChI=1S/C20H16S2/c1-19-15(13-7-3-5-9-17(13)21-19)11-12-16-14-8-4-6-10-18(14)22-20(16,19)2/h3-12H,1-2H3
InChIKeyMXPGDRGIVXHVCT-UHFFFAOYSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,2-dimethyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-4,6,8,10,12,14,16,18-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-3-methylidenethiochromen-4-one
CID 10560141
4-ethyl-2,2-dimethylthiochromene
CID 71101504
2,2-dimethyl-4H-1,4-benzothiazin-3-one
CID 13293492
CID 7012356
CID 7012356
2-methyl-2-phenyl-4H-1,4-benzothiazin-3-one
CID 13293493
carbanylium;ethane;2,2'-spirobi[1,3-benzodithiole]
CID 158405402
(3R)-2,2,3-trimethyl-3,4-dihydro-1,4-benzothiazine
CID 177471247
2,2-diphenyl-3H-1,3-benzothiazin-4-one
CID 23828720
2,2-diacetyl-1-benzothiophen-3-one
CID 102166292
1,2-dimethyl-13-(5-phenylthiophen-2-yl)-3,12,23-trithia-14-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,13,15,17,19,21-nonaene
CID 102517630
2-benzyl-2-methyl-3,4-dihydro-1,4-benzothiazine
CID 13293497
(2,2-dimethylthiochromen-4-yl)-thiophen-3-ylmethanol
CID 42612197

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-4,6,8,10,12,14,16,18-octaene?
The IUPAC name of 1,2-dimethyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-4,6,8,10,12,14,16,18-octaene (CID 101191828) is 1,2-dimethyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-4,6,8,10,12,14,16,18-octaene.
What is the SMILES notation for 1,2-dimethyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-4,6,8,10,12,14,16,18-octaene?
The canonical SMILES for 1,2-dimethyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-4,6,8,10,12,14,16,18-octaene is CC12Sc3ccccc3C1=CC=C1c3ccccc3SC12C.
What is the InChIKey of 1,2-dimethyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-4,6,8,10,12,14,16,18-octaene?
The InChIKey is MXPGDRGIVXHVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16S2/c1-19-15(13-7-3-5-9-17(13)21-19)11-12-16-14-8-4-6-10-18(14)22-20(16,19)2/h3-12H,1-2H3.
What are the key properties of 1,2-dimethyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-4,6,8,10,12,14,16,18-octaene?
1,2-dimethyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-4,6,8,10,12,14,16,18-octaene has a molecular weight of 320.48 g/mol, XLogP of 5.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-4,6,8,10,12,14,16,18-octaene is sourced from PubChem (CID 101191828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).