1,2,3,7-tetrahydrocyclohepta[b]pyrrole-5-thiol

C9H11NS — CID 143296796

IUPAC1,2,3,7-tetrahydrocyclohepta[b]pyrrole-5-thiol
SMILESSC1=CCC=C2NCCC2=C1
InChIInChI=1S/C9H11NS/c11-8-2-1-3-9-7(6-8)4-5-10-9/h2-3,6,10-11H,1,4-5H2
InChIKeyLYVILDKBZFWILT-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.01
Rot. Bonds

About 1,2,3,7-tetrahydrocyclohepta[b]pyrrole-5-thiol

1,2,3,7-tetrahydrocyclohepta[b]pyrrole-5-thiol (PubChem CID 143296796) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 1,2,3,7-tetrahydrocyclohepta[b]pyrrole-5-thiol.

Molecular Properties

Compound Name1,2,3,7-tetrahydrocyclohepta[b]pyrrole-5-thiol
PubChem CID143296796
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name1,2,3,7-tetrahydrocyclohepta[b]pyrrole-5-thiol
SMILESSC1=CCC=C2NCCC2=C1
InChIInChI=1S/C9H11NS/c11-8-2-1-3-9-7(6-8)4-5-10-9/h2-3,6,10-11H,1,4-5H2
InChIKeyLYVILDKBZFWILT-UHFFFAOYSA-N
XLogP2.01
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-tetrahydro-1H-indole
CID 89038750
ethane;7-methyl-1,2,3,5-tetrahydrocyclohepta[b]pyrrole
CID 143185113
6-hydroxy-1,2,3,6-tetrahydroindol-5-one
CID 71435951
1,2,3,4,6,7-hexahydroquinoline;methane
CID 144640443
1,2,3,4a,5,5a-hexahydrocyclopropa[f]indole;ethane
CID 142365221
7-methyl-1,2,3,7-tetrahydrocyclohepta[b]pyrrole
CID 171502429
1,2,3,5,6,7-hexahydro-1,5-naphthyridine
CID 173072113
2,7-diazabicyclo[6.5.0]trideca-1(13),8,10-triene
CID 143140494
2,3-dimethyl-4,6-dihydro-1H-cyclopenta[b]pyrazine
CID 174070192
1,2,3,4,6,7-hexahydro-1,7-naphthyridine
CID 173071796
8-nitro-2,3,4,6-tetrahydro-1H-cyclohepta[c]pyridine
CID 143161754
8,8-dimethyl-3,4-dihydro-2H-cyclohepta[c]pyridine-1-thione
CID 143253436

Frequently Asked Questions

What is the IUPAC name of 1,2,3,7-tetrahydrocyclohepta[b]pyrrole-5-thiol?
The IUPAC name of 1,2,3,7-tetrahydrocyclohepta[b]pyrrole-5-thiol (CID 143296796) is 1,2,3,7-tetrahydrocyclohepta[b]pyrrole-5-thiol.
What is the SMILES notation for 1,2,3,7-tetrahydrocyclohepta[b]pyrrole-5-thiol?
The canonical SMILES for 1,2,3,7-tetrahydrocyclohepta[b]pyrrole-5-thiol is SC1=CCC=C2NCCC2=C1.
What is the InChIKey of 1,2,3,7-tetrahydrocyclohepta[b]pyrrole-5-thiol?
The InChIKey is LYVILDKBZFWILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c11-8-2-1-3-9-7(6-8)4-5-10-9/h2-3,6,10-11H,1,4-5H2.
What are the key properties of 1,2,3,7-tetrahydrocyclohepta[b]pyrrole-5-thiol?
1,2,3,7-tetrahydrocyclohepta[b]pyrrole-5-thiol has a molecular weight of 165.26 g/mol, XLogP of 2.01, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,7-tetrahydrocyclohepta[b]pyrrole-5-thiol is sourced from PubChem (CID 143296796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).