3-methyl-4,7-dihydrothiazepine

C6H9NS — CID 166866124

IUPAC3-methyl-4,7-dihydrothiazepine
SMILESCC1=NSCC=CC1
InChIInChI=1S/C6H9NS/c1-6-4-2-3-5-8-7-6/h2-3H,4-5H2,1H3
InChIKeyIOISCRIMGMTHJK-UHFFFAOYSA-N
MW127.21 g/mol
LogP2.06
Rot. Bonds

About 3-methyl-4,7-dihydrothiazepine

3-methyl-4,7-dihydrothiazepine (PubChem CID 166866124) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 3-methyl-4,7-dihydrothiazepine.

Molecular Properties

Compound Name3-methyl-4,7-dihydrothiazepine
PubChem CID166866124
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name3-methyl-4,7-dihydrothiazepine
SMILESCC1=NSCC=CC1
InChIInChI=1S/C6H9NS/c1-6-4-2-3-5-8-7-6/h2-3H,4-5H2,1H3
InChIKeyIOISCRIMGMTHJK-UHFFFAOYSA-N
XLogP2.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,7-dihydrothiazepine?
The IUPAC name of 3-methyl-4,7-dihydrothiazepine (CID 166866124) is 3-methyl-4,7-dihydrothiazepine.
What is the SMILES notation for 3-methyl-4,7-dihydrothiazepine?
The canonical SMILES for 3-methyl-4,7-dihydrothiazepine is CC1=NSCC=CC1.
What is the InChIKey of 3-methyl-4,7-dihydrothiazepine?
The InChIKey is IOISCRIMGMTHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c1-6-4-2-3-5-8-7-6/h2-3H,4-5H2,1H3.
What are the key properties of 3-methyl-4,7-dihydrothiazepine?
3-methyl-4,7-dihydrothiazepine has a molecular weight of 127.21 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,7-dihydrothiazepine is sourced from PubChem (CID 166866124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).