6,15-difluoro-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

C16H4F2O2S2 — CID 58224410

IUPAC6,15-difluoro-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
SMILESO=c1c2cc3c(cc2c2sc(F)cc12)c(=O)c1cc(F)sc13
InChIInChI=1S/C16H4F2O2S2/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/h1-4H
InChIKeyVDRVZBPHQGJBDO-UHFFFAOYSA-N
MW330.34 g/mol
LogP4.30
Rot. Bonds

About 6,15-difluoro-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-difluoro-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 58224410) has the molecular formula C16H4F2O2S2 and a molecular weight of 330.34 g/mol. Its IUPAC name is 6,15-difluoro-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-difluoro-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 CID58224410
Molecular FormulaC16H4F2O2S2
Molecular Weight330.34 g/mol
Exact Mass329.96
IUPAC Name6,15-difluoro-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
SMILESO=c1c2cc3c(cc2c2sc(F)cc12)c(=O)c1cc(F)sc13
InChIInChI=1S/C16H4F2O2S2/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/h1-4H
InChIKeyVDRVZBPHQGJBDO-UHFFFAOYSA-N
XLogP4.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 54.30
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-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione with MolForge

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Related Compounds

6,15-dibromo-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 58224325
6,15-diiodo-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 58224393
6,15-bis(5-methyl-1-benzothiophen-2-yl)-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 58224222
tricyclo[6.2.0.03,6]deca-1(8),2,6-triene-4,5,9,10-tetrone
CID 102324557
4-chloro-2-fluoro-1-benzothiophene-7-carbaldehyde
CID 131030879
4-ethyl-2-fluoro-1-benzothiophene-7-thiol
CID 131195859
(7-ethyl-2-fluoro-1-benzothiophen-4-yl)methanol
CID 131097075
7-chloro-2-fluoro-4-methyl-1-benzothiophene
CID 131169637
4-chloro-2-fluoro-1-benzothiophen-7-ol
CID 130865403
6,17-ditert-butyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione
CID 144795074
7,17-diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone
CID 73052317
7,18-dimethyl-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone
CID 18986998

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-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
The IUPAC name of 6,15-difluoro-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 58224410) is 6,15-difluoro-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-difluoro-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-difluoro-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 O=c1c2cc3c(cc2c2sc(F)cc12)c(=O)c1cc(F)sc13.
What is the InChIKey of 6,15-difluoro-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 VDRVZBPHQGJBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4F2O2S2/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/h1-4H.
What are the key properties of 6,15-difluoro-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-difluoro-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 330.34 g/mol, XLogP of 4.30, 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-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione is sourced from PubChem (CID 58224410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).