6-methyl-4,5-dihydro-1H-azepine-2-thiol

C7H11NS — CID 168932502

IUPAC6-methyl-4,5-dihydro-1H-azepine-2-thiol
SMILESCC1=CNC(S)=CCC1
InChIInChI=1S/C7H11NS/c1-6-3-2-4-7(9)8-5-6/h4-5,8-9H,2-3H2,1H3
InChIKeyKOBVWNKQWRDGJW-UHFFFAOYSA-N
MW141.24 g/mol
LogP2.04
Rot. Bonds

About 6-methyl-4,5-dihydro-1H-azepine-2-thiol

6-methyl-4,5-dihydro-1H-azepine-2-thiol (PubChem CID 168932502) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 6-methyl-4,5-dihydro-1H-azepine-2-thiol.

Molecular Properties

Compound Name6-methyl-4,5-dihydro-1H-azepine-2-thiol
PubChem CID168932502
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name6-methyl-4,5-dihydro-1H-azepine-2-thiol
SMILESCC1=CNC(S)=CCC1
InChIInChI=1S/C7H11NS/c1-6-3-2-4-7(9)8-5-6/h4-5,8-9H,2-3H2,1H3
InChIKeyKOBVWNKQWRDGJW-UHFFFAOYSA-N
XLogP2.04
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.04
H-Bond Donors ≤ 52
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 6-methyl-4,5-dihydro-1H-azepine-2-thiol?
The IUPAC name of 6-methyl-4,5-dihydro-1H-azepine-2-thiol (CID 168932502) is 6-methyl-4,5-dihydro-1H-azepine-2-thiol.
What is the SMILES notation for 6-methyl-4,5-dihydro-1H-azepine-2-thiol?
The canonical SMILES for 6-methyl-4,5-dihydro-1H-azepine-2-thiol is CC1=CNC(S)=CCC1.
What is the InChIKey of 6-methyl-4,5-dihydro-1H-azepine-2-thiol?
The InChIKey is KOBVWNKQWRDGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c1-6-3-2-4-7(9)8-5-6/h4-5,8-9H,2-3H2,1H3.
What are the key properties of 6-methyl-4,5-dihydro-1H-azepine-2-thiol?
6-methyl-4,5-dihydro-1H-azepine-2-thiol has a molecular weight of 141.24 g/mol, XLogP of 2.04, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4,5-dihydro-1H-azepine-2-thiol is sourced from PubChem (CID 168932502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).