4,13-difluoro-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene

C18H6F2S2 — CID 58106512

IUPAC4,13-difluoro-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene
SMILESFc1cc2c(s1)-c1ccc3c4c(ccc-2c14)-c1sc(F)cc1-3
InChIInChI=1S/C18H6F2S2/c19-13-5-11-7-1-3-9-16-8(12-6-14(20)21-17(9)12)2-4-10(15(7)16)18(11)22-13/h1-6H
InChIKeyMLPJQCTUMRJMFP-UHFFFAOYSA-N
MW324.38 g/mol
LogP6.54
Rot. Bonds

About 4,13-difluoro-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene

4,13-difluoro-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene (PubChem CID 58106512) has the molecular formula C18H6F2S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4,13-difluoro-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene.

Molecular Properties

Compound Name4,13-difluoro-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene
PubChem CID58106512
Molecular FormulaC18H6F2S2
Molecular Weight324.38 g/mol
Exact Mass323.99
IUPAC Name4,13-difluoro-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene
SMILESFc1cc2c(s1)-c1ccc3c4c(ccc-2c14)-c1sc(F)cc1-3
InChIInChI=1S/C18H6F2S2/c19-13-5-11-7-1-3-9-16-8(12-6-14(20)21-17(9)12)2-4-10(15(7)16)18(11)22-13/h1-6H
InChIKeyMLPJQCTUMRJMFP-UHFFFAOYSA-N
XLogP6.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.38
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,13-difluoro-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,13-difluoro-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene?
The IUPAC name of 4,13-difluoro-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene (CID 58106512) is 4,13-difluoro-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene.
What is the SMILES notation for 4,13-difluoro-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene?
The canonical SMILES for 4,13-difluoro-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene is Fc1cc2c(s1)-c1ccc3c4c(ccc-2c14)-c1sc(F)cc1-3.
What is the InChIKey of 4,13-difluoro-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene?
The InChIKey is MLPJQCTUMRJMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F2S2/c19-13-5-11-7-1-3-9-16-8(12-6-14(20)21-17(9)12)2-4-10(15(7)16)18(11)22-13/h1-6H.
What are the key properties of 4,13-difluoro-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene?
4,13-difluoro-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene has a molecular weight of 324.38 g/mol, XLogP of 6.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-difluoro-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene is sourced from PubChem (CID 58106512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).