3-ethyl-7-methyl-4,5-dihydro-1,4-thiazepine

C8H13NS — CID 155206726

IUPAC3-ethyl-7-methyl-4,5-dihydro-1,4-thiazepine
SMILESCCC1=CSC(C)=CCN1
InChIInChI=1S/C8H13NS/c1-3-8-6-10-7(2)4-5-9-8/h4,6,9H,3,5H2,1-2H3
InChIKeyOUMAHYHFVLCZGM-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.48
Rot. Bonds1

About 3-ethyl-7-methyl-4,5-dihydro-1,4-thiazepine

3-ethyl-7-methyl-4,5-dihydro-1,4-thiazepine (PubChem CID 155206726) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 3-ethyl-7-methyl-4,5-dihydro-1,4-thiazepine.

Molecular Properties

Compound Name3-ethyl-7-methyl-4,5-dihydro-1,4-thiazepine
PubChem CID155206726
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name3-ethyl-7-methyl-4,5-dihydro-1,4-thiazepine
SMILESCCC1=CSC(C)=CCN1
InChIInChI=1S/C8H13NS/c1-3-8-6-10-7(2)4-5-9-8/h4,6,9H,3,5H2,1-2H3
InChIKeyOUMAHYHFVLCZGM-UHFFFAOYSA-N
XLogP2.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-N'-(3-methylsulfanylprop-1-en-2-yl)but-2-ene-1,4-diamine
CID 141888907
5-[(E)-but-2-en-2-yl]-3,4-dihydro-2H-1,4-thiazine;ethane
CID 144852931
5-Ethyl-2,3,4,7-tetrahydro-1,4-thiazepine
CID 146229285
4-butylsulfanyl-N-ethylbut-1-en-2-amine
CID 153593517
4-Ethyl-2-methyl-2,3-dihydro-1,3-thiazole
CID 153655107
N-(2-methylsulfanylethyl)pent-1-en-2-amine
CID 155200024
(2S)-2-methyl-5-prop-2-enyl-3,4-dihydro-2H-1,4-thiazine
CID 164055867
(Z)-N-(2-methylsulfanylethyl)hex-3-en-3-amine
CID 167148317
N-(2-butan-2-ylsulfanylethyl)but-1-en-2-amine
CID 169607183
4-[(1R)-1-methylsulfanylethyl]-1,2-dihydroazete
CID 174023684
5-ethyl-3,4-dihydro-2H-1,4-thiazine
CID 55286480
N-ethyl-2,3-dihydrothiophen-4-amine
CID 55299959

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-methyl-4,5-dihydro-1,4-thiazepine?
The IUPAC name of 3-ethyl-7-methyl-4,5-dihydro-1,4-thiazepine (CID 155206726) is 3-ethyl-7-methyl-4,5-dihydro-1,4-thiazepine.
What is the SMILES notation for 3-ethyl-7-methyl-4,5-dihydro-1,4-thiazepine?
The canonical SMILES for 3-ethyl-7-methyl-4,5-dihydro-1,4-thiazepine is CCC1=CSC(C)=CCN1.
What is the InChIKey of 3-ethyl-7-methyl-4,5-dihydro-1,4-thiazepine?
The InChIKey is OUMAHYHFVLCZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-3-8-6-10-7(2)4-5-9-8/h4,6,9H,3,5H2,1-2H3.
What are the key properties of 3-ethyl-7-methyl-4,5-dihydro-1,4-thiazepine?
3-ethyl-7-methyl-4,5-dihydro-1,4-thiazepine has a molecular weight of 155.27 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-methyl-4,5-dihydro-1,4-thiazepine is sourced from PubChem (CID 155206726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).