3,4-dimethylthiazepine

C7H9NS — CID 151356754

IUPAC3,4-dimethylthiazepine
SMILESCC1=CC=CSN=C1C
InChIInChI=1S/C7H9NS/c1-6-4-3-5-9-8-7(6)2/h3-5H,1-2H3
InChIKeyONQCPHSSFZEEDU-UHFFFAOYSA-N
MW139.22 g/mol
LogP2.57
Rot. Bonds

About 3,4-dimethylthiazepine

3,4-dimethylthiazepine (PubChem CID 151356754) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 3,4-dimethylthiazepine.

Molecular Properties

Compound Name3,4-dimethylthiazepine
PubChem CID151356754
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name3,4-dimethylthiazepine
SMILESCC1=CC=CSN=C1C
InChIInChI=1S/C7H9NS/c1-6-4-3-5-9-8-7(6)2/h3-5H,1-2H3
InChIKeyONQCPHSSFZEEDU-UHFFFAOYSA-N
XLogP2.57
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 52.57
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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Related Compounds

Benzo[d][2,1]benzothiazepine
CID 22145432
Methylthiazepine
CID 129819106
3-(2-Fluoropropan-2-yl)-6-methylthiazepine
CID 146415625
N-methylsulfanyl-6-propylidenecyclohexa-2,4-dien-1-imine
CID 91203748
6-butylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine
CID 123642712
3-methyl-N-methylsulfanylpent-3-en-2-imine
CID 123885621
4-methyl-3H-2,1-benzothiazine
CID 129197539
3,4-Dipentylthiazepine
CID 135330059
ethane;(4Z)-3-methyl-5-methylidene-4-prop-2-enylidene-1,2-thiazole
CID 143162594
Ethane;9-methyl-7-thia-8-azabicyclo[4.3.1]deca-1(10),2,4,6(10),8-pentaene
CID 143457828
3-methyl-7H-cyclohepta[d][1,2]thiazole
CID 145296574
3-Propylthiazepine
CID 150214404

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylthiazepine?
The IUPAC name of 3,4-dimethylthiazepine (CID 151356754) is 3,4-dimethylthiazepine.
What is the SMILES notation for 3,4-dimethylthiazepine?
The canonical SMILES for 3,4-dimethylthiazepine is CC1=CC=CSN=C1C.
What is the InChIKey of 3,4-dimethylthiazepine?
The InChIKey is ONQCPHSSFZEEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS/c1-6-4-3-5-9-8-7(6)2/h3-5H,1-2H3.
What are the key properties of 3,4-dimethylthiazepine?
3,4-dimethylthiazepine has a molecular weight of 139.22 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylthiazepine is sourced from PubChem (CID 151356754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).