3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene

C14H8S2 — CID 139039616

IUPAC3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene
SMILESc1ccc2c(c1)c1sccc1c1ccsc21
InChIInChI=1S/C14H8S2/c1-2-4-10-9(3-1)13-11(5-7-15-13)12-6-8-16-14(10)12/h1-8H
InChIKeyRBGDBZCDIYCUGK-UHFFFAOYSA-N
MW240.35 g/mol
LogP5.27
Rot. Bonds

About 3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene

3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene (PubChem CID 139039616) has the molecular formula C14H8S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene.

Molecular Properties

Compound Name3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene
PubChem CID139039616
Molecular FormulaC14H8S2
Molecular Weight240.35 g/mol
Exact Mass240.01
IUPAC Name3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene
SMILESc1ccc2c(c1)c1sccc1c1ccsc21
InChIInChI=1S/C14H8S2/c1-2-4-10-9(3-1)13-11(5-7-15-13)12-6-8-16-14(10)12/h1-8H
InChIKeyRBGDBZCDIYCUGK-UHFFFAOYSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.35
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzo(b)naphtho(2,1-d)thiophene
CID 9198
4,6-Dimethyldibenzothiophene
CID 71012
2-(2-Naphthyl)-1-thiaindene
CID 253238
Phenanthro(3,4-b)thiophene
CID 160441
Phenanthro(4,3-b)thiophene
CID 164557
3-(2-Naphthyl)-1-thiaindene
CID 294854
Benzo(b)naphtho(2,3-d)thiophene
CID 9203
Phenanthro(4,5-bcd)thiophene
CID 35463
Triphenyleno(4,5-bcd)thiophene
CID 50219
Naphtho(2,3-b)thiophene
CID 67497
Phenanthro[1,2-b]thiophene
CID 148831
Phenanthro(9,10-b)thiophene
CID 164572

Frequently Asked Questions

What is the IUPAC name of 3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene?
The IUPAC name of 3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene (CID 139039616) is 3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene.
What is the SMILES notation for 3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene?
The canonical SMILES for 3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene is c1ccc2c(c1)c1sccc1c1ccsc21.
What is the InChIKey of 3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene?
The InChIKey is RBGDBZCDIYCUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8S2/c1-2-4-10-9(3-1)13-11(5-7-15-13)12-6-8-16-14(10)12/h1-8H.
What are the key properties of 3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene?
3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene has a molecular weight of 240.35 g/mol, XLogP of 5.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene is sourced from PubChem (CID 139039616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).