6,15-diethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione

C20H14O2S2 — CID 102125682

IUPAC6,15-diethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
SMILESCCc1cc2c(=O)c3cc4c(cc3c2s1)c(=O)c1cc(CC)sc14
InChIInChI=1S/C20H14O2S2/c1-3-9-5-15-17(21)11-8-14-12(7-13(11)19(15)23-9)18(22)16-6-10(4-2)24-20(14)16/h5-8H,3-4H2,1-2H3
InChIKeyUSDXAVRMNCBGRB-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.14
Rot. Bonds2

About 6,15-diethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione

6,15-diethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione (PubChem CID 102125682) has the molecular formula C20H14O2S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 6,15-diethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione.

Molecular Properties

Compound Name6,15-diethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
PubChem CID102125682
Molecular FormulaC20H14O2S2
Molecular Weight350.46 g/mol
Exact Mass350.04
IUPAC Name6,15-diethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
SMILESCCc1cc2c(=O)c3cc4c(cc3c2s1)c(=O)c1cc(CC)sc14
InChIInChI=1S/C20H14O2S2/c1-3-9-5-15-17(21)11-8-14-12(7-13(11)19(15)23-9)18(22)16-6-10(4-2)24-20(14)16/h5-8H,3-4H2,1-2H3
InChIKeyUSDXAVRMNCBGRB-UHFFFAOYSA-N
XLogP5.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,15-diethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,15-diethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
The IUPAC name of 6,15-diethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione (CID 102125682) is 6,15-diethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione.
What is the SMILES notation for 6,15-diethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
The canonical SMILES for 6,15-diethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione is CCc1cc2c(=O)c3cc4c(cc3c2s1)c(=O)c1cc(CC)sc14.
What is the InChIKey of 6,15-diethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
The InChIKey is USDXAVRMNCBGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O2S2/c1-3-9-5-15-17(21)11-8-14-12(7-13(11)19(15)23-9)18(22)16-6-10(4-2)24-20(14)16/h5-8H,3-4H2,1-2H3.
What are the key properties of 6,15-diethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
6,15-diethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione has a molecular weight of 350.46 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-diethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione is sourced from PubChem (CID 102125682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).