4,8-dithiapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaen-11-ol

C17H10OS2 — CID 122516735

IUPAC4,8-dithiapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaen-11-ol
SMILESOc1cc2sc3ccsc3c2c2c1Cc1ccccc1-2
InChIInChI=1S/C17H10OS2/c18-12-8-14-16(17-13(20-14)5-6-19-17)15-10-4-2-1-3-9(10)7-11(12)15/h1-6,8,18H,7H2
InChIKeyBEBMBEYSXUMUEY-UHFFFAOYSA-N
MW294.40 g/mol
LogP5.39
Rot. Bonds

About 4,8-dithiapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaen-11-ol

4,8-dithiapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaen-11-ol (PubChem CID 122516735) has the molecular formula C17H10OS2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 4,8-dithiapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaen-11-ol.

Molecular Properties

Compound Name4,8-dithiapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaen-11-ol
PubChem CID122516735
Molecular FormulaC17H10OS2
Molecular Weight294.40 g/mol
Exact Mass294.02
IUPAC Name4,8-dithiapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaen-11-ol
SMILESOc1cc2sc3ccsc3c2c2c1Cc1ccccc1-2
InChIInChI=1S/C17H10OS2/c18-12-8-14-16(17-13(20-14)5-6-19-17)15-10-4-2-1-3-9(10)7-11(12)15/h1-6,8,18H,7H2
InChIKeyBEBMBEYSXUMUEY-UHFFFAOYSA-N
XLogP5.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.40
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,8-dithiapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaen-11-ol with MolForge

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Related Compounds

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thieno[3,2-b][1]benzothiole
CID 605457
12H-fluoreno[2,1-b][1]benzothiole
CID 122434434
4,8-dithiapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene
CID 147364120
9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-one
CID 101408170
28-thiaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 157334144
18-thiaheptacyclo[17.14.0.02,17.03,8.011,16.020,25.028,33]tritriaconta-1(19),2(17),3,5,7,11,13,15,20,22,24,28,30,32-tetradecaene
CID 134848386
1,2-dimethyl-9H-fluoren-3-ol
CID 162039436
1-(3-bromo-4-hydroxyphenyl)-9H-fluoren-4-ol
CID 172824285
(1,2-dimethyl-9H-fluoren-4-yl)boronic acid
CID 142743472
octacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene
CID 86174446
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CID 19077838

Frequently Asked Questions

What is the IUPAC name of 4,8-dithiapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaen-11-ol?
The IUPAC name of 4,8-dithiapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaen-11-ol (CID 122516735) is 4,8-dithiapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaen-11-ol.
What is the SMILES notation for 4,8-dithiapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaen-11-ol?
The canonical SMILES for 4,8-dithiapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaen-11-ol is Oc1cc2sc3ccsc3c2c2c1Cc1ccccc1-2.
What is the InChIKey of 4,8-dithiapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaen-11-ol?
The InChIKey is BEBMBEYSXUMUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10OS2/c18-12-8-14-16(17-13(20-14)5-6-19-17)15-10-4-2-1-3-9(10)7-11(12)15/h1-6,8,18H,7H2.
What are the key properties of 4,8-dithiapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaen-11-ol?
4,8-dithiapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaen-11-ol has a molecular weight of 294.40 g/mol, XLogP of 5.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dithiapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaen-11-ol is sourced from PubChem (CID 122516735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).