2,4,7-trimethyl-4,7-dihydro-1,3-thiazepine

C8H13NS — CID 142964200

IUPAC2,4,7-trimethyl-4,7-dihydro-1,3-thiazepine
SMILESCC1=NC(C)C=CC(C)S1
InChIInChI=1S/C8H13NS/c1-6-4-5-7(2)10-8(3)9-6/h4-7H,1-3H3
InChIKeyYESWUGLNVXNSJV-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.48
Rot. Bonds

About 2,4,7-trimethyl-4,7-dihydro-1,3-thiazepine

2,4,7-trimethyl-4,7-dihydro-1,3-thiazepine (PubChem CID 142964200) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 2,4,7-trimethyl-4,7-dihydro-1,3-thiazepine.

Molecular Properties

Compound Name2,4,7-trimethyl-4,7-dihydro-1,3-thiazepine
PubChem CID142964200
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name2,4,7-trimethyl-4,7-dihydro-1,3-thiazepine
SMILESCC1=NC(C)C=CC(C)S1
InChIInChI=1S/C8H13NS/c1-6-4-5-7(2)10-8(3)9-6/h4-7H,1-3H3
InChIKeyYESWUGLNVXNSJV-UHFFFAOYSA-N
XLogP2.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(Z)-but-2-enylidene]-2,4-dimethyl-4H-1,3-thiazole
CID 89319266
4-[(Z)-but-1-enyl]-2-methyl-4,5-dihydro-1,3-thiazole
CID 121327428
ethyl N-[(Z)-pent-2-enyl]ethanimidothioate
CID 121330080
6-Propan-2-ylsulfanyl-2,3-dihydropyridine
CID 123139916
2,5,7-Trimethyl-2,5-dihydro-1,4-thiazepine
CID 142847826
(5Z,7Z)-2,4-dimethyl-4,9-dihydro-1,3-thiazonine
CID 143096915
4,6-diethyl-2-methyl-4H-1,3-thiazine
CID 146588431
4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]-4,5-dihydro-1,3-thiazole
CID 164106303
5-[(Z)-but-2-enyl]-2,4-dimethyl-4,5-dihydro-1,3-thiazole
CID 141771733
(5E)-4-ethyl-5-ethylidene-2-methyl-4H-1,3-thiazole
CID 142274460
2-[(E)-pent-1-enyl]-4,5-dihydro-1,3-thiazole
CID 143892381
(5Z,7Z)-2-ethyl-4-methyl-4,9-dihydro-1,3-thiazonine
CID 144334150

Frequently Asked Questions

What is the IUPAC name of 2,4,7-trimethyl-4,7-dihydro-1,3-thiazepine?
The IUPAC name of 2,4,7-trimethyl-4,7-dihydro-1,3-thiazepine (CID 142964200) is 2,4,7-trimethyl-4,7-dihydro-1,3-thiazepine.
What is the SMILES notation for 2,4,7-trimethyl-4,7-dihydro-1,3-thiazepine?
The canonical SMILES for 2,4,7-trimethyl-4,7-dihydro-1,3-thiazepine is CC1=NC(C)C=CC(C)S1.
What is the InChIKey of 2,4,7-trimethyl-4,7-dihydro-1,3-thiazepine?
The InChIKey is YESWUGLNVXNSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-6-4-5-7(2)10-8(3)9-6/h4-7H,1-3H3.
What are the key properties of 2,4,7-trimethyl-4,7-dihydro-1,3-thiazepine?
2,4,7-trimethyl-4,7-dihydro-1,3-thiazepine has a molecular weight of 155.27 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7-trimethyl-4,7-dihydro-1,3-thiazepine is sourced from PubChem (CID 142964200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).