13-thia-1-azahexacyclo[10.7.1.02,7.03,18.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C18H9NS — CID 177106440

IUPAC13-thia-1-azahexacyclo[10.7.1.02,7.03,18.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESc1cc2c3c(c1)c1cccc4c5cccc(c5n3c14)S2
InChIInChI=1S/C18H9NS/c1-4-10-12-6-2-8-14-17(12)19-16(10)11(5-1)13-7-3-9-15(20-14)18(13)19/h1-9H
InChIKeyCWQVMKQJFYFHOP-UHFFFAOYSA-N
MW271.34 g/mol
LogP5.30
Rot. Bonds

About 13-thia-1-azahexacyclo[10.7.1.02,7.03,18.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

13-thia-1-azahexacyclo[10.7.1.02,7.03,18.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 177106440) has the molecular formula C18H9NS and a molecular weight of 271.34 g/mol. Its IUPAC name is 13-thia-1-azahexacyclo[10.7.1.02,7.03,18.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name13-thia-1-azahexacyclo[10.7.1.02,7.03,18.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
PubChem CID177106440
Molecular FormulaC18H9NS
Molecular Weight271.34 g/mol
Exact Mass271.05
IUPAC Name13-thia-1-azahexacyclo[10.7.1.02,7.03,18.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESc1cc2c3c(c1)c1cccc4c5cccc(c5n3c14)S2
InChIInChI=1S/C18H9NS/c1-4-10-12-6-2-8-14-17(12)19-16(10)11(5-1)13-7-3-9-15(20-14)18(13)19/h1-9H
InChIKeyCWQVMKQJFYFHOP-UHFFFAOYSA-N
XLogP5.30
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.34
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13-thia-1-azahexacyclo[10.7.1.02,7.03,18.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene with MolForge

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Related Compounds

1-azahexacyclo[10.8.1.02,7.03,19.08,21.015,20]henicosa-2,4,6,8,10,12(21),13,15(20),16,18-decaene
CID 155206644
13-oxa-1-azahexacyclo[10.7.1.02,7.03,18.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 171732680
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
46,46-dimethyl-20,26-dithia-5,41-diaza-1-boratetradecacyclo[23.19.1.13,43.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,48.041,47]octatetraconta-2(19),3,6,8,10,12(48),13,15,17,21(45),22,24,27(44),28,30,32,34(47),35,37,39,42-henicosaene
CID 167382941
1,11,17-triazahexacyclo[10.9.1.02,7.03,20.08,22.016,21]docosa-2,4,6,8(22),9,11,16,18,20-nonaene
CID 167116322
ethane;12-thia-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene
CID 156790797
CID 160621349
CID 160621349
3,5-dibromo-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene
CID 163298409
4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene
CID 163298313
14-(2,4,6-trimethylphenyl)-8-thia-1-aza-14-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 156738627
1,9-dibromothianthrene
CID 15270537
8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-15-thione
CID 165356082

Frequently Asked Questions

What is the IUPAC name of 13-thia-1-azahexacyclo[10.7.1.02,7.03,18.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 13-thia-1-azahexacyclo[10.7.1.02,7.03,18.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 177106440) is 13-thia-1-azahexacyclo[10.7.1.02,7.03,18.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 13-thia-1-azahexacyclo[10.7.1.02,7.03,18.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 13-thia-1-azahexacyclo[10.7.1.02,7.03,18.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is c1cc2c3c(c1)c1cccc4c5cccc(c5n3c14)S2.
What is the InChIKey of 13-thia-1-azahexacyclo[10.7.1.02,7.03,18.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The InChIKey is CWQVMKQJFYFHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9NS/c1-4-10-12-6-2-8-14-17(12)19-16(10)11(5-1)13-7-3-9-15(20-14)18(13)19/h1-9H.
What are the key properties of 13-thia-1-azahexacyclo[10.7.1.02,7.03,18.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
13-thia-1-azahexacyclo[10.7.1.02,7.03,18.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 271.34 g/mol, XLogP of 5.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-thia-1-azahexacyclo[10.7.1.02,7.03,18.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 177106440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).