16,18-dimethyl-3,13-dithiatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15-pentaene-17,19-dione

C20H22O2S2 — CID 101212450

IUPAC16,18-dimethyl-3,13-dithiatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15-pentaene-17,19-dione
SMILESCC1=C2CSCCc3cccc(c3)CCSCC(=C(C)C1=O)C2=O
InChIInChI=1S/C20H22O2S2/c1-13-17-11-23-8-6-15-4-3-5-16(10-15)7-9-24-12-18(20(17)22)14(2)19(13)21/h3-5,10H,6-9,11-12H2,1-2H3
InChIKeyBXLYNSSDVNLHOD-UHFFFAOYSA-N
MW358.53 g/mol
LogP4.04
Rot. Bonds

About 16,18-dimethyl-3,13-dithiatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15-pentaene-17,19-dione

16,18-dimethyl-3,13-dithiatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15-pentaene-17,19-dione (PubChem CID 101212450) has the molecular formula C20H22O2S2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 16,18-dimethyl-3,13-dithiatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15-pentaene-17,19-dione.

Molecular Properties

Compound Name16,18-dimethyl-3,13-dithiatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15-pentaene-17,19-dione
PubChem CID101212450
Molecular FormulaC20H22O2S2
Molecular Weight358.53 g/mol
Exact Mass358.11
IUPAC Name16,18-dimethyl-3,13-dithiatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15-pentaene-17,19-dione
SMILESCC1=C2CSCCc3cccc(c3)CCSCC(=C(C)C1=O)C2=O
InChIInChI=1S/C20H22O2S2/c1-13-17-11-23-8-6-15-4-3-5-16(10-15)7-9-24-12-18(20(17)22)14(2)19(13)21/h3-5,10H,6-9,11-12H2,1-2H3
InChIKeyBXLYNSSDVNLHOD-UHFFFAOYSA-N
XLogP4.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 16,18-dimethyl-3,13-dithiatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15-pentaene-17,19-dione 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

3,12-dithiatricyclo[13.2.2.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene
CID 100939879
3,4-dihydro-1H-benzo[g]isothiochromene-5,10-dione
CID 56615317
2,10,17,25-tetrathiapentacyclo[24.4.1.14,8.111,16.119,23]tetratriaconta-1(30),4(34),5,7,11,13,15,19,21,23(32),26,28-dodecaene-31,33-dione
CID 3461270
2,10,11,19-tetrathiatetracyclo[18.4.1.14,8.113,17]heptacosa-1(24),4(27),5,7,13,15,17(26),20,22-nonaen-25-one
CID 3461319
3,10-dithiatricyclo[11.2.2.25,8]nonadeca-1(16),5,7,13(17),14,18-hexaene
CID 25209643
5-methyl-3,4-dihydro-1H-isothiochromene
CID 91411706
3-[(3-fluorophenyl)methylidene]thian-4-one
CID 131874625
(4E)-bicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene
CID 171377918
3,9,17,23-tetrathiapentacyclo[23.3.1.111,15.05,21.07,19]triaconta-1(29),5,7(19),11(30),12,14,20,25,27-nonaene
CID 101407667
9-methoxy-3,4-dihydro-1H-2-benzothiepin-5-one
CID 82886840
thiolan-3-one
CID 167669563
6,8-dimethyl-3,4-dihydro-1H-2-benzothiepin-5-one
CID 82886190

Frequently Asked Questions

What is the IUPAC name of 16,18-dimethyl-3,13-dithiatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15-pentaene-17,19-dione?
The IUPAC name of 16,18-dimethyl-3,13-dithiatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15-pentaene-17,19-dione (CID 101212450) is 16,18-dimethyl-3,13-dithiatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15-pentaene-17,19-dione.
What is the SMILES notation for 16,18-dimethyl-3,13-dithiatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15-pentaene-17,19-dione?
The canonical SMILES for 16,18-dimethyl-3,13-dithiatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15-pentaene-17,19-dione is CC1=C2CSCCc3cccc(c3)CCSCC(=C(C)C1=O)C2=O.
What is the InChIKey of 16,18-dimethyl-3,13-dithiatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15-pentaene-17,19-dione?
The InChIKey is BXLYNSSDVNLHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2S2/c1-13-17-11-23-8-6-15-4-3-5-16(10-15)7-9-24-12-18(20(17)22)14(2)19(13)21/h3-5,10H,6-9,11-12H2,1-2H3.
What are the key properties of 16,18-dimethyl-3,13-dithiatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15-pentaene-17,19-dione?
16,18-dimethyl-3,13-dithiatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15-pentaene-17,19-dione has a molecular weight of 358.53 g/mol, XLogP of 4.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16,18-dimethyl-3,13-dithiatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15-pentaene-17,19-dione is sourced from PubChem (CID 101212450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).