3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine

C13H19NS — CID 164557618

IUPAC3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine
SMILESCCC1CN(Cc2cccc(SC)c2)C1
InChIInChI=1S/C13H19NS/c1-3-11-8-14(9-11)10-12-5-4-6-13(7-12)15-2/h4-7,11H,3,8-10H2,1-2H3
InChIKeyMJUZINKLCWHQKK-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.25
Rot. Bonds4

About 3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine

3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine (PubChem CID 164557618) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine.

Molecular Properties

Compound Name3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine
PubChem CID164557618
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine
SMILESCCC1CN(Cc2cccc(SC)c2)C1
InChIInChI=1S/C13H19NS/c1-3-11-8-14(9-11)10-12-5-4-6-13(7-12)15-2/h4-7,11H,3,8-10H2,1-2H3
InChIKeyMJUZINKLCWHQKK-UHFFFAOYSA-N
XLogP3.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[[(3S,4S)-4-(hydroxymethyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
CID 133125853
(3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134708803
3-ethyl-1-[(3-propan-2-ylsulfonylphenyl)methyl]azetidine
CID 167136362
1-ethyl-3-methylsulfanylbenzene
CID 14944133
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[(3-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172661879
4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 74242478
1-methyl-4-[1-[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine
CID 70740799
[3-[(3-ethylazetidin-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 177347278
3-[(3-ethylpyrrolidin-1-yl)methyl]phenol
CID 115883991
N,N,N'-trimethyl-N'-[(3R)-1-[(3-methylsulfanylphenyl)methyl]piperidin-3-yl]propane-1,3-diamine
CID 29257171
(3S,4S)-4-(2-methoxyethyl)-3-methyl-1-[(3-methylsulfanylphenyl)methyl]piperidin-4-ol
CID 133112471
(3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 56852485

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine?
The IUPAC name of 3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine (CID 164557618) is 3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine.
What is the SMILES notation for 3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine?
The canonical SMILES for 3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine is CCC1CN(Cc2cccc(SC)c2)C1.
What is the InChIKey of 3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine?
The InChIKey is MJUZINKLCWHQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-3-11-8-14(9-11)10-12-5-4-6-13(7-12)15-2/h4-7,11H,3,8-10H2,1-2H3.
What are the key properties of 3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine?
3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine has a molecular weight of 221.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine is sourced from PubChem (CID 164557618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).