3,7-dimethylazepine-3-thiol

C8H11NS — CID 166815601

IUPAC3,7-dimethylazepine-3-thiol
SMILESCC1=CC=CC(C)(S)C=N1
InChIInChI=1S/C8H11NS/c1-7-4-3-5-8(2,10)6-9-7/h3-6,10H,1-2H3
InChIKeyQFZPKHCAGWUVTC-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.22
Rot. Bonds

About 3,7-dimethylazepine-3-thiol

3,7-dimethylazepine-3-thiol (PubChem CID 166815601) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 3,7-dimethylazepine-3-thiol.

Molecular Properties

Compound Name3,7-dimethylazepine-3-thiol
PubChem CID166815601
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name3,7-dimethylazepine-3-thiol
SMILESCC1=CC=CC(C)(S)C=N1
InChIInChI=1S/C8H11NS/c1-7-4-3-5-8(2,10)6-9-7/h3-6,10H,1-2H3
InChIKeyQFZPKHCAGWUVTC-UHFFFAOYSA-N
XLogP2.22
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Methyl-6-(trifluoromethyl)azepine-2-thiol
CID 163779299
(3Z)-2-methylidene-N-prop-1-en-2-ylhexa-3,5-dien-1-imine
CID 89775173
3,3,7-Trimethylazepine
CID 90884929
7-ethyl-3H-azepine
CID 90892795
3,7-dimethyl-3H-azepine
CID 90898993
7-Ethyl-3,3-dimethylazepine
CID 91365454
6-Ethyl-2-methyl-4-methylideneazepine
CID 123661340
7-methyl-3H-azepine-4-thiol
CID 126635815
6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4H-azepine-2-thiol
CID 129312261
3,3-Dimethyl-7-methylsulfanylazepine
CID 134365115
(E)-N-[(Z)-but-2-en-2-yl]-2-methylidenepent-3-en-1-imine
CID 134503996
2,6,6-Trimethylazepine-3-thiol
CID 135276226

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylazepine-3-thiol?
The IUPAC name of 3,7-dimethylazepine-3-thiol (CID 166815601) is 3,7-dimethylazepine-3-thiol.
What is the SMILES notation for 3,7-dimethylazepine-3-thiol?
The canonical SMILES for 3,7-dimethylazepine-3-thiol is CC1=CC=CC(C)(S)C=N1.
What is the InChIKey of 3,7-dimethylazepine-3-thiol?
The InChIKey is QFZPKHCAGWUVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-7-4-3-5-8(2,10)6-9-7/h3-6,10H,1-2H3.
What are the key properties of 3,7-dimethylazepine-3-thiol?
3,7-dimethylazepine-3-thiol has a molecular weight of 153.25 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylazepine-3-thiol is sourced from PubChem (CID 166815601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).