3,11-dithiatetracyclo[11.6.2.15,9.016,20]docosa-1(19),5,7,9(22),13(21),14,16(20),17-octaene

C20H18S2 — CID 14048921

IUPAC3,11-dithiatetracyclo[11.6.2.15,9.016,20]docosa-1(19),5,7,9(22),13(21),14,16(20),17-octaene
SMILESc1cc2cc(c1)CSCc1cccc3ccc(cc13)CSC2
InChIInChI=1S/C20H18S2/c1-3-15-9-16(4-1)12-22-14-19-6-2-5-18-8-7-17(10-20(18)19)13-21-11-15/h1-10H,11-14H2
InChIKeyOLVPVFQKYTULAV-UHFFFAOYSA-N
MW322.50 g/mol
LogP6.02
Rot. Bonds

About 3,11-dithiatetracyclo[11.6.2.15,9.016,20]docosa-1(19),5,7,9(22),13(21),14,16(20),17-octaene

3,11-dithiatetracyclo[11.6.2.15,9.016,20]docosa-1(19),5,7,9(22),13(21),14,16(20),17-octaene (PubChem CID 14048921) has the molecular formula C20H18S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 3,11-dithiatetracyclo[11.6.2.15,9.016,20]docosa-1(19),5,7,9(22),13(21),14,16(20),17-octaene.

Molecular Properties

Compound Name3,11-dithiatetracyclo[11.6.2.15,9.016,20]docosa-1(19),5,7,9(22),13(21),14,16(20),17-octaene
PubChem CID14048921
Molecular FormulaC20H18S2
Molecular Weight322.50 g/mol
Exact Mass322.08
IUPAC Name3,11-dithiatetracyclo[11.6.2.15,9.016,20]docosa-1(19),5,7,9(22),13(21),14,16(20),17-octaene
SMILESc1cc2cc(c1)CSCc1cccc3ccc(cc13)CSC2
InChIInChI=1S/C20H18S2/c1-3-15-9-16(4-1)12-22-14-19-6-2-5-18-8-7-17(10-20(18)19)13-21-11-15/h1-10H,11-14H2
InChIKeyOLVPVFQKYTULAV-UHFFFAOYSA-N
XLogP6.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,11-dithiatetracyclo[11.6.2.15,9.016,20]docosa-1(19),5,7,9(22),13(21),14,16(20),17-octaene?
The IUPAC name of 3,11-dithiatetracyclo[11.6.2.15,9.016,20]docosa-1(19),5,7,9(22),13(21),14,16(20),17-octaene (CID 14048921) is 3,11-dithiatetracyclo[11.6.2.15,9.016,20]docosa-1(19),5,7,9(22),13(21),14,16(20),17-octaene.
What is the SMILES notation for 3,11-dithiatetracyclo[11.6.2.15,9.016,20]docosa-1(19),5,7,9(22),13(21),14,16(20),17-octaene?
The canonical SMILES for 3,11-dithiatetracyclo[11.6.2.15,9.016,20]docosa-1(19),5,7,9(22),13(21),14,16(20),17-octaene is c1cc2cc(c1)CSCc1cccc3ccc(cc13)CSC2.
What is the InChIKey of 3,11-dithiatetracyclo[11.6.2.15,9.016,20]docosa-1(19),5,7,9(22),13(21),14,16(20),17-octaene?
The InChIKey is OLVPVFQKYTULAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18S2/c1-3-15-9-16(4-1)12-22-14-19-6-2-5-18-8-7-17(10-20(18)19)13-21-11-15/h1-10H,11-14H2.
What are the key properties of 3,11-dithiatetracyclo[11.6.2.15,9.016,20]docosa-1(19),5,7,9(22),13(21),14,16(20),17-octaene?
3,11-dithiatetracyclo[11.6.2.15,9.016,20]docosa-1(19),5,7,9(22),13(21),14,16(20),17-octaene has a molecular weight of 322.50 g/mol, XLogP of 6.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dithiatetracyclo[11.6.2.15,9.016,20]docosa-1(19),5,7,9(22),13(21),14,16(20),17-octaene is sourced from PubChem (CID 14048921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).