7-thia-6-azatricyclo[3.3.0.02,4]octa-1(8),5-diene

C6H5NS — CID 90904453

IUPAC7-thia-6-azatricyclo[3.3.0.02,4]octa-1(8),5-diene
SMILESc1snc2c1C1CC21
InChIInChI=1S/C6H5NS/c1-3-4(1)6-5(3)2-8-7-6/h2-4H,1H2
InChIKeySTYUYUXQNKBRCI-UHFFFAOYSA-N
MW123.18 g/mol
LogP1.73
Rot. Bonds

About 7-thia-6-azatricyclo[3.3.0.02,4]octa-1(8),5-diene

7-thia-6-azatricyclo[3.3.0.02,4]octa-1(8),5-diene (PubChem CID 90904453) has the molecular formula C6H5NS and a molecular weight of 123.18 g/mol. Its IUPAC name is 7-thia-6-azatricyclo[3.3.0.02,4]octa-1(8),5-diene.

Molecular Properties

Compound Name7-thia-6-azatricyclo[3.3.0.02,4]octa-1(8),5-diene
PubChem CID90904453
Molecular FormulaC6H5NS
Molecular Weight123.18 g/mol
Exact Mass123.01
IUPAC Name7-thia-6-azatricyclo[3.3.0.02,4]octa-1(8),5-diene
SMILESc1snc2c1C1CC21
InChIInChI=1S/C6H5NS/c1-3-4(1)6-5(3)2-8-7-6/h2-4H,1H2
InChIKeySTYUYUXQNKBRCI-UHFFFAOYSA-N
XLogP1.73
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.18
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene
CID 18362646
(2S,4S,14S,16R)-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),5,7,9(26),10,12,17,19,21(25),22-decaene
CID 95564432
(1R,8S,9S,10R)-9,10-dibromo-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 10892031
12-ethyl-11-methyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19583878
4-[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 51392270
2-[2-(5-cyclopropyl-2-methyl-3-pyridinyl)cyclopropyl]-3,5,6-trimethylpyridine
CID 138464539
2,5-dipyridin-4-yl-3,4-diazabicyclo[4.1.0]hepta-2,4-diene
CID 15507426
4-methyl-3-propyl-1,2-thiazole
CID 143329502
4-[(1S,2R)-2-phenylcyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 51390759
2-amino-2-cyclopropyl-1-(2-cyclopropylpyrimidin-5-yl)ethanol
CID 170993637

Frequently Asked Questions

What is the IUPAC name of 7-thia-6-azatricyclo[3.3.0.02,4]octa-1(8),5-diene?
The IUPAC name of 7-thia-6-azatricyclo[3.3.0.02,4]octa-1(8),5-diene (CID 90904453) is 7-thia-6-azatricyclo[3.3.0.02,4]octa-1(8),5-diene.
What is the SMILES notation for 7-thia-6-azatricyclo[3.3.0.02,4]octa-1(8),5-diene?
The canonical SMILES for 7-thia-6-azatricyclo[3.3.0.02,4]octa-1(8),5-diene is c1snc2c1C1CC21.
What is the InChIKey of 7-thia-6-azatricyclo[3.3.0.02,4]octa-1(8),5-diene?
The InChIKey is STYUYUXQNKBRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NS/c1-3-4(1)6-5(3)2-8-7-6/h2-4H,1H2.
What are the key properties of 7-thia-6-azatricyclo[3.3.0.02,4]octa-1(8),5-diene?
7-thia-6-azatricyclo[3.3.0.02,4]octa-1(8),5-diene has a molecular weight of 123.18 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thia-6-azatricyclo[3.3.0.02,4]octa-1(8),5-diene is sourced from PubChem (CID 90904453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).