3-methyl-6-propan-2-ylazepine-3-thiol

C10H15NS — CID 142619243

IUPAC3-methyl-6-propan-2-ylazepine-3-thiol
SMILESCC(C)C1=CN=CC(C)(S)C=C1
InChIInChI=1S/C10H15NS/c1-8(2)9-4-5-10(3,12)7-11-6-9/h4-8,12H,1-3H3
InChIKeyMYFJOXTVBTUPQE-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.86
Rot. Bonds1

About 3-methyl-6-propan-2-ylazepine-3-thiol

3-methyl-6-propan-2-ylazepine-3-thiol (PubChem CID 142619243) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 3-methyl-6-propan-2-ylazepine-3-thiol.

Molecular Properties

Compound Name3-methyl-6-propan-2-ylazepine-3-thiol
PubChem CID142619243
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name3-methyl-6-propan-2-ylazepine-3-thiol
SMILESCC(C)C1=CN=CC(C)(S)C=C1
InChIInChI=1S/C10H15NS/c1-8(2)9-4-5-10(3,12)7-11-6-9/h4-8,12H,1-3H3
InChIKeyMYFJOXTVBTUPQE-UHFFFAOYSA-N
XLogP2.86
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-propan-2-ylazepine-3-thiol?
The IUPAC name of 3-methyl-6-propan-2-ylazepine-3-thiol (CID 142619243) is 3-methyl-6-propan-2-ylazepine-3-thiol.
What is the SMILES notation for 3-methyl-6-propan-2-ylazepine-3-thiol?
The canonical SMILES for 3-methyl-6-propan-2-ylazepine-3-thiol is CC(C)C1=CN=CC(C)(S)C=C1.
What is the InChIKey of 3-methyl-6-propan-2-ylazepine-3-thiol?
The InChIKey is MYFJOXTVBTUPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-8(2)9-4-5-10(3,12)7-11-6-9/h4-8,12H,1-3H3.
What are the key properties of 3-methyl-6-propan-2-ylazepine-3-thiol?
3-methyl-6-propan-2-ylazepine-3-thiol has a molecular weight of 181.30 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-propan-2-ylazepine-3-thiol is sourced from PubChem (CID 142619243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).