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

C18H10S2 — CID 147364120

IUPAC4,8-dithiapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene
SMILESc1ccc2cc3c(ccc4sc5ccsc5c43)cc2c1
InChIInChI=1S/C18H10S2/c1-2-4-12-10-14-13(9-11(12)3-1)5-6-15-17(14)18-16(20-15)7-8-19-18/h1-10H
InChIKeyDHVHACYGGNOOIB-UHFFFAOYSA-N
MW290.41 g/mol
LogP6.42
Rot. Bonds

About 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

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 (PubChem CID 147364120) has the molecular formula C18H10S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,8-dithiapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene
PubChem CID147364120
Molecular FormulaC18H10S2
Molecular Weight290.41 g/mol
Exact Mass290.02
IUPAC Name4,8-dithiapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene
SMILESc1ccc2cc3c(ccc4sc5ccsc5c43)cc2c1
InChIInChI=1S/C18H10S2/c1-2-4-12-10-14-13(9-11(12)3-1)5-6-15-17(14)18-16(20-15)7-8-19-18/h1-10H
InChIKeyDHVHACYGGNOOIB-UHFFFAOYSA-N
XLogP6.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaene
CID 126621727
thieno[3,2-b][1]benzothiole
CID 605457
4,8-dithia-11-azapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13,15,17,19-octaen-10-one
CID 14874972
2-benzo[a]anthracen-1-ylthiophene
CID 134811682
anthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 157135839
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
1-benzothiophene;thieno[2,3-e][1]benzothiole
CID 158748847
3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole
CID 122415548
heptacyclo[16.12.0.02,11.03,8.012,17.021,30.023,28]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene
CID 164666450
11-thiaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaene
CID 160770648
18-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 163943562
1,2-dihexylnaphtho[2,3-e][1]benzothiole
CID 141119739

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2cc3c(ccc4sc5ccsc5c43)cc2c1.
What is the InChIKey of 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?
The InChIKey is DHVHACYGGNOOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10S2/c1-2-4-12-10-14-13(9-11(12)3-1)5-6-15-17(14)18-16(20-15)7-8-19-18/h1-10H.
What are the key properties of 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?
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 has a molecular weight of 290.41 g/mol, XLogP of 6.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147364120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).