4,7,7-trimethylazocine-4-thiol

C10H15NS — CID 123913493

IUPAC4,7,7-trimethylazocine-4-thiol
SMILESCC1(S)C=C/N=C\C(C)(C)C=C1
InChIInChI=1S/C10H15NS/c1-9(2)4-5-10(3,12)6-7-11-8-9/h4-8,12H,1-3H3/b5-4?,7-6?,11-8-
InChIKeyFWHBASFTGPNJJG-FGDKBVDRSA-N
MW181.30 g/mol
LogP2.86
Rot. Bonds

About 4,7,7-trimethylazocine-4-thiol

4,7,7-trimethylazocine-4-thiol (PubChem CID 123913493) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 4,7,7-trimethylazocine-4-thiol.

Molecular Properties

Compound Name4,7,7-trimethylazocine-4-thiol
PubChem CID123913493
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name4,7,7-trimethylazocine-4-thiol
SMILESCC1(S)C=C/N=C\C(C)(C)C=C1
InChIInChI=1S/C10H15NS/c1-9(2)4-5-10(3,12)6-7-11-8-9/h4-8,12H,1-3H3/b5-4?,7-6?,11-8-
InChIKeyFWHBASFTGPNJJG-FGDKBVDRSA-N
XLogP2.86
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,6,6-Tetramethylazocine
CID 123931967
7,7-dimethyl-4H-azocine
CID 123944189
(4Z,7Z)-3,3,6,6-tetramethylazocine
CID 126656485
(4Z,7Z)-6,6-dimethyl-3H-azocine
CID 141770015
(4Z,7Z)-3,6-dimethylazocine-3,6-dithiol
CID 141825228
(2Z,5Z)-4,7,7-trimethyl-4H-azocine
CID 141847634
ethane;(4Z,7Z)-3,3,6,6-tetramethylazocine
CID 141891207
(4Z,7Z)-3,6,6-trimethylazocine-3-thiol
CID 142867089
4-Ethenyl-6,6-dimethylazepine-3-thiol
CID 143260221
(1Z,4Z)-3-methyl-1-(propylideneamino)hepta-1,4-diene-3-thiol
CID 144717979
(Z)-5-ethenylimino-4-methylpent-3-ene-2-thiol
CID 145689440
(7Z)-3,3,6,6-tetramethylazocine
CID 173674928

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethylazocine-4-thiol?
The IUPAC name of 4,7,7-trimethylazocine-4-thiol (CID 123913493) is 4,7,7-trimethylazocine-4-thiol.
What is the SMILES notation for 4,7,7-trimethylazocine-4-thiol?
The canonical SMILES for 4,7,7-trimethylazocine-4-thiol is CC1(S)C=C/N=C\C(C)(C)C=C1.
What is the InChIKey of 4,7,7-trimethylazocine-4-thiol?
The InChIKey is FWHBASFTGPNJJG-FGDKBVDRSA-N. The full InChI is InChI=1S/C10H15NS/c1-9(2)4-5-10(3,12)6-7-11-8-9/h4-8,12H,1-3H3/b5-4?,7-6?,11-8-.
What are the key properties of 4,7,7-trimethylazocine-4-thiol?
4,7,7-trimethylazocine-4-thiol has a molecular weight of 181.30 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethylazocine-4-thiol is sourced from PubChem (CID 123913493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).