7-methyl-3H-azepine-4-thiol

C7H9NS — CID 126635815

IUPAC7-methyl-3H-azepine-4-thiol
SMILESCC1=CC=C(S)CC=N1
InChIInChI=1S/C7H9NS/c1-6-2-3-7(9)4-5-8-6/h2-3,5,9H,4H2,1H3
InChIKeyLDSGFBMJNXAYCI-UHFFFAOYSA-N
MW139.22 g/mol
LogP2.18
Rot. Bonds

About 7-methyl-3H-azepine-4-thiol

7-methyl-3H-azepine-4-thiol (PubChem CID 126635815) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 7-methyl-3H-azepine-4-thiol.

Molecular Properties

Compound Name7-methyl-3H-azepine-4-thiol
PubChem CID126635815
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name7-methyl-3H-azepine-4-thiol
SMILESCC1=CC=C(S)CC=N1
InChIInChI=1S/C7H9NS/c1-6-2-3-7(9)4-5-8-6/h2-3,5,9H,4H2,1H3
InChIKeyLDSGFBMJNXAYCI-UHFFFAOYSA-N
XLogP2.18
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 52.18
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 7-methyl-3H-azepine-4-thiol?
The IUPAC name of 7-methyl-3H-azepine-4-thiol (CID 126635815) is 7-methyl-3H-azepine-4-thiol.
What is the SMILES notation for 7-methyl-3H-azepine-4-thiol?
The canonical SMILES for 7-methyl-3H-azepine-4-thiol is CC1=CC=C(S)CC=N1.
What is the InChIKey of 7-methyl-3H-azepine-4-thiol?
The InChIKey is LDSGFBMJNXAYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS/c1-6-2-3-7(9)4-5-8-6/h2-3,5,9H,4H2,1H3.
What are the key properties of 7-methyl-3H-azepine-4-thiol?
7-methyl-3H-azepine-4-thiol has a molecular weight of 139.22 g/mol, XLogP of 2.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3H-azepine-4-thiol is sourced from PubChem (CID 126635815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).