3-propan-2-ylthiazepine

C8H11NS — CID 150480106

IUPAC3-propan-2-ylthiazepine
SMILESCC(C)C1=NSC=CC=C1
InChIInChI=1S/C8H11NS/c1-7(2)8-5-3-4-6-10-9-8/h3-7H,1-2H3
InChIKeyHTQILMYKISDIIH-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.82
Rot. Bonds1

About 3-propan-2-ylthiazepine

3-propan-2-ylthiazepine (PubChem CID 150480106) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 3-propan-2-ylthiazepine.

Molecular Properties

Compound Name3-propan-2-ylthiazepine
PubChem CID150480106
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name3-propan-2-ylthiazepine
SMILESCC(C)C1=NSC=CC=C1
InChIInChI=1S/C8H11NS/c1-7(2)8-5-3-4-6-10-9-8/h3-7H,1-2H3
InChIKeyHTQILMYKISDIIH-UHFFFAOYSA-N
XLogP2.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylthiazepine?
The IUPAC name of 3-propan-2-ylthiazepine (CID 150480106) is 3-propan-2-ylthiazepine.
What is the SMILES notation for 3-propan-2-ylthiazepine?
The canonical SMILES for 3-propan-2-ylthiazepine is CC(C)C1=NSC=CC=C1.
What is the InChIKey of 3-propan-2-ylthiazepine?
The InChIKey is HTQILMYKISDIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-7(2)8-5-3-4-6-10-9-8/h3-7H,1-2H3.
What are the key properties of 3-propan-2-ylthiazepine?
3-propan-2-ylthiazepine has a molecular weight of 153.25 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylthiazepine is sourced from PubChem (CID 150480106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).