6,15-difluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione

C16H10F2O2S2 — CID 123372400

IUPAC6,15-difluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione
SMILESO=C1c2cc(F)sc2C2CC3C(=O)c4cc(F)sc4C3CC12
InChIInChI=1S/C16H10F2O2S2/c17-11-4-10-14(20)6-2-8-5(1-7(6)15(10)21-11)13(19)9-3-12(18)22-16(8)9/h3-8H,1-2H2
InChIKeyPCMGEIIZSFHCPA-UHFFFAOYSA-N
MW336.38 g/mol
LogP4.37
Rot. Bonds

About 6,15-difluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione

6,15-difluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione (PubChem CID 123372400) has the molecular formula C16H10F2O2S2 and a molecular weight of 336.38 g/mol. Its IUPAC name is 6,15-difluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione.

Molecular Properties

Compound Name6,15-difluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione
PubChem CID123372400
Molecular FormulaC16H10F2O2S2
Molecular Weight336.38 g/mol
Exact Mass336.01
IUPAC Name6,15-difluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione
SMILESO=C1c2cc(F)sc2C2CC3C(=O)c4cc(F)sc4C3CC12
InChIInChI=1S/C16H10F2O2S2/c17-11-4-10-14(20)6-2-8-5(1-7(6)15(10)21-11)13(19)9-3-12(18)22-16(8)9/h3-8H,1-2H2
InChIKeyPCMGEIIZSFHCPA-UHFFFAOYSA-N
XLogP4.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,15-difluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,15-difluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione?
The IUPAC name of 6,15-difluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione (CID 123372400) is 6,15-difluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione.
What is the SMILES notation for 6,15-difluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione?
The canonical SMILES for 6,15-difluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione is O=C1c2cc(F)sc2C2CC3C(=O)c4cc(F)sc4C3CC12.
What is the InChIKey of 6,15-difluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione?
The InChIKey is PCMGEIIZSFHCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2O2S2/c17-11-4-10-14(20)6-2-8-5(1-7(6)15(10)21-11)13(19)9-3-12(18)22-16(8)9/h3-8H,1-2H2.
What are the key properties of 6,15-difluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione?
6,15-difluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione has a molecular weight of 336.38 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-difluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione is sourced from PubChem (CID 123372400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).