2-ethenyl-7,7-dimethylazepine-3-thiol

C10H13NS — CID 143260154

IUPAC2-ethenyl-7,7-dimethylazepine-3-thiol
SMILESC=CC1=NC(C)(C)C=CC=C1S
InChIInChI=1S/C10H13NS/c1-4-8-9(12)6-5-7-10(2,3)11-8/h4-7,12H,1H2,2-3H3
InChIKeyIKDYIUMDJVEMBZ-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.78
Rot. Bonds1

About 2-ethenyl-7,7-dimethylazepine-3-thiol

2-ethenyl-7,7-dimethylazepine-3-thiol (PubChem CID 143260154) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 2-ethenyl-7,7-dimethylazepine-3-thiol.

Molecular Properties

Compound Name2-ethenyl-7,7-dimethylazepine-3-thiol
PubChem CID143260154
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name2-ethenyl-7,7-dimethylazepine-3-thiol
SMILESC=CC1=NC(C)(C)C=CC=C1S
InChIInChI=1S/C10H13NS/c1-4-8-9(12)6-5-7-10(2,3)11-8/h4-7,12H,1H2,2-3H3
InChIKeyIKDYIUMDJVEMBZ-UHFFFAOYSA-N
XLogP2.78
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-7,7-dimethylazepine-3-thiol?
The IUPAC name of 2-ethenyl-7,7-dimethylazepine-3-thiol (CID 143260154) is 2-ethenyl-7,7-dimethylazepine-3-thiol.
What is the SMILES notation for 2-ethenyl-7,7-dimethylazepine-3-thiol?
The canonical SMILES for 2-ethenyl-7,7-dimethylazepine-3-thiol is C=CC1=NC(C)(C)C=CC=C1S.
What is the InChIKey of 2-ethenyl-7,7-dimethylazepine-3-thiol?
The InChIKey is IKDYIUMDJVEMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-4-8-9(12)6-5-7-10(2,3)11-8/h4-7,12H,1H2,2-3H3.
What are the key properties of 2-ethenyl-7,7-dimethylazepine-3-thiol?
2-ethenyl-7,7-dimethylazepine-3-thiol has a molecular weight of 179.29 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-7,7-dimethylazepine-3-thiol is sourced from PubChem (CID 143260154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).