2,11-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

C16H8F2S2 — CID 137421751

IUPAC2,11-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
SMILESFc1c2c(c(F)c3c1-c1sccc1C3)-c1sccc1C2
InChIInChI=1S/C16H8F2S2/c17-13-9-5-7-1-3-19-15(7)11(9)14(18)10-6-8-2-4-20-16(8)12(10)13/h1-4H,5-6H2
InChIKeyQFFYNXIGFYCXSH-UHFFFAOYSA-N
MW302.37 g/mol
LogP5.23
Rot. Bonds

About 2,11-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

2,11-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 (PubChem CID 137421751) has the molecular formula C16H8F2S2 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2,11-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.

Molecular Properties

Compound Name2,11-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
PubChem CID137421751
Molecular FormulaC16H8F2S2
Molecular Weight302.37 g/mol
Exact Mass302.00
IUPAC Name2,11-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
SMILESFc1c2c(c(F)c3c1-c1sccc1C3)-c1sccc1C2
InChIInChI=1S/C16H8F2S2/c17-13-9-5-7-1-3-19-15(7)11(9)14(18)10-6-8-2-4-20-16(8)12(10)13/h1-4H,5-6H2
InChIKeyQFFYNXIGFYCXSH-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.37
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,11-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 with MolForge

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Related Compounds

7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene
CID 101273245
5-deuterio-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 11298294
6-fluoro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole
CID 71078211
6-ethenyl-5-methylsulfanyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene
CID 123936237
ethane;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 91435716
6-fluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole
CID 71078098
(7E)-7-(5,6-dihydro-4H-1-benzothiophen-7-ylidene)-5,6-dihydro-4H-1-benzothiophene
CID 118485440
7-[2,3,5,6-tetrafluoro-4-(7-oxo-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide
CID 102194440
(NZ)-N-(4,5-dihydrocyclopenta[b]thiophen-6-ylidene)hydroxylamine
CID 18643667
(E)-but-2-enedioic acid;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 175989189
2-[2,3,4,5,6-pentakis(3-aminothiophen-2-yl)phenyl]thiophen-3-amine
CID 18179309
2,14-dimethyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaene
CID 126491861

Frequently Asked Questions

What is the IUPAC name of 2,11-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?
The IUPAC name of 2,11-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 (CID 137421751) is 2,11-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.
What is the SMILES notation for 2,11-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?
The canonical SMILES for 2,11-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 is Fc1c2c(c(F)c3c1-c1sccc1C3)-c1sccc1C2.
What is the InChIKey of 2,11-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?
The InChIKey is QFFYNXIGFYCXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F2S2/c17-13-9-5-7-1-3-19-15(7)11(9)14(18)10-6-8-2-4-20-16(8)12(10)13/h1-4H,5-6H2.
What are the key properties of 2,11-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?
2,11-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 has a molecular weight of 302.37 g/mol, XLogP of 5.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-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 is sourced from PubChem (CID 137421751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).