5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene

C16H10S2 — CID 58435018

IUPAC5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
SMILESc1cc2c(s1)-c1cc3c(cc1C2)-c1sccc1C3
InChIInChI=1S/C16H10S2/c1-3-17-15-9(1)5-11-7-14-12(8-13(11)15)6-10-2-4-18-16(10)14/h1-4,7-8H,5-6H2
InChIKeyZGQQWSXQDWUNDY-UHFFFAOYSA-N
MW266.39 g/mol
LogP4.95
Rot. Bonds

About 5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene

5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene (PubChem CID 58435018) has the molecular formula C16H10S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene.

Molecular Properties

Compound Name5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
PubChem CID58435018
Molecular FormulaC16H10S2
Molecular Weight266.39 g/mol
Exact Mass266.02
IUPAC Name5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
SMILESc1cc2c(s1)-c1cc3c(cc1C2)-c1sccc1C3
InChIInChI=1S/C16H10S2/c1-3-17-15-9(1)5-11-7-14-12(8-13(11)15)6-10-2-4-18-16(10)14/h1-4,7-8H,5-6H2
InChIKeyZGQQWSXQDWUNDY-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
The IUPAC name of 5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene (CID 58435018) is 5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene.
What is the SMILES notation for 5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
The canonical SMILES for 5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene is c1cc2c(s1)-c1cc3c(cc1C2)-c1sccc1C3.
What is the InChIKey of 5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
The InChIKey is ZGQQWSXQDWUNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10S2/c1-3-17-15-9(1)5-11-7-14-12(8-13(11)15)6-10-2-4-18-16(10)14/h1-4,7-8H,5-6H2.
What are the key properties of 5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene has a molecular weight of 266.39 g/mol, XLogP of 4.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene is sourced from PubChem (CID 58435018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).