2,6,6-trimethylazepine-3-thiol

C9H13NS — CID 135276226

IUPAC2,6,6-trimethylazepine-3-thiol
SMILESCC1=C(S)C=CC(C)(C)C=N1
InChIInChI=1S/C9H13NS/c1-7-8(11)4-5-9(2,3)6-10-7/h4-6,11H,1-3H3
InChIKeyYFCBZBIUDXABTR-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.81
Rot. Bonds

About 2,6,6-trimethylazepine-3-thiol

2,6,6-trimethylazepine-3-thiol (PubChem CID 135276226) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 2,6,6-trimethylazepine-3-thiol.

Molecular Properties

Compound Name2,6,6-trimethylazepine-3-thiol
PubChem CID135276226
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name2,6,6-trimethylazepine-3-thiol
SMILESCC1=C(S)C=CC(C)(C)C=N1
InChIInChI=1S/C9H13NS/c1-7-8(11)4-5-9(2,3)6-10-7/h4-6,11H,1-3H3
InChIKeyYFCBZBIUDXABTR-UHFFFAOYSA-N
XLogP2.81
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.81
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 2,6,6-trimethylazepine-3-thiol?
The IUPAC name of 2,6,6-trimethylazepine-3-thiol (CID 135276226) is 2,6,6-trimethylazepine-3-thiol.
What is the SMILES notation for 2,6,6-trimethylazepine-3-thiol?
The canonical SMILES for 2,6,6-trimethylazepine-3-thiol is CC1=C(S)C=CC(C)(C)C=N1.
What is the InChIKey of 2,6,6-trimethylazepine-3-thiol?
The InChIKey is YFCBZBIUDXABTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-7-8(11)4-5-9(2,3)6-10-7/h4-6,11H,1-3H3.
What are the key properties of 2,6,6-trimethylazepine-3-thiol?
2,6,6-trimethylazepine-3-thiol has a molecular weight of 167.28 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethylazepine-3-thiol is sourced from PubChem (CID 135276226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).