7-methyl-1H-cyclohepta[b]pyrrole-7-thiol

C10H11NS — CID 144790122

IUPAC7-methyl-1H-cyclohepta[b]pyrrole-7-thiol
SMILESCC1(S)C=CC=c2cc[nH]c2=C1
InChIInChI=1S/C10H11NS/c1-10(12)5-2-3-8-4-6-11-9(8)7-10/h2-7,11-12H,1H3
InChIKeyPBCMEGVXSFSDAD-UHFFFAOYSA-N
MW177.27 g/mol
LogP0.83
Rot. Bonds

About 7-methyl-1H-cyclohepta[b]pyrrole-7-thiol

7-methyl-1H-cyclohepta[b]pyrrole-7-thiol (PubChem CID 144790122) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 7-methyl-1H-cyclohepta[b]pyrrole-7-thiol.

Molecular Properties

Compound Name7-methyl-1H-cyclohepta[b]pyrrole-7-thiol
PubChem CID144790122
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name7-methyl-1H-cyclohepta[b]pyrrole-7-thiol
SMILESCC1(S)C=CC=c2cc[nH]c2=C1
InChIInChI=1S/C10H11NS/c1-10(12)5-2-3-8-4-6-11-9(8)7-10/h2-7,11-12H,1H3
InChIKeyPBCMEGVXSFSDAD-UHFFFAOYSA-N
XLogP0.83
TPSA15.79 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-1H-cyclohepta[c]pyrazole-7-thiol
CID 144790115
1H-pyrrolo[2,3-d]azocine
CID 71361481
5-iodo-5-methyl-1,6-dihydroindole
CID 71170652
7-amino-3-methyl-3-sulfanylcyclohepta-1,4,6-triene-1-carbaldehyde
CID 143300835
5,5-dimethyl-1H-pyrrolo[2,3-c]azepine;ethane
CID 143593388
1,5-dihydrocyclohepta[b]pyrrole;ethane;molecular hydrogen
CID 142049480
5-tert-butyl-5-methyl-1,6-dihydroindole
CID 143722816
7-methyl-1H-cyclohepta[c]pyrazol-7-amine
CID 123946475
7-ethyl-7-methyl-1H-cyclohepta[c]pyrazole
CID 144603221
6-methoxy-6-methylbenzo[7]annulene
CID 143726381
5-methyl-2-propan-2-yl-1H-cyclohepta[b]pyrrol-5-amine
CID 155307558
4-[1-(6-methylbenzo[7]annulen-6-yl)-1-(4-sulfanylphenyl)ethyl]benzenethiol
CID 139340673

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1H-cyclohepta[b]pyrrole-7-thiol?
The IUPAC name of 7-methyl-1H-cyclohepta[b]pyrrole-7-thiol (CID 144790122) is 7-methyl-1H-cyclohepta[b]pyrrole-7-thiol.
What is the SMILES notation for 7-methyl-1H-cyclohepta[b]pyrrole-7-thiol?
The canonical SMILES for 7-methyl-1H-cyclohepta[b]pyrrole-7-thiol is CC1(S)C=CC=c2cc[nH]c2=C1.
What is the InChIKey of 7-methyl-1H-cyclohepta[b]pyrrole-7-thiol?
The InChIKey is PBCMEGVXSFSDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-10(12)5-2-3-8-4-6-11-9(8)7-10/h2-7,11-12H,1H3.
What are the key properties of 7-methyl-1H-cyclohepta[b]pyrrole-7-thiol?
7-methyl-1H-cyclohepta[b]pyrrole-7-thiol has a molecular weight of 177.27 g/mol, XLogP of 0.83, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1H-cyclohepta[b]pyrrole-7-thiol is sourced from PubChem (CID 144790122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).