2-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]pyrrolidine

C15H21NOS — CID 116871041

IUPAC2-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]pyrrolidine
SMILESCSc1ccc(C2(CC3CCCN3)COC2)cc1
InChIInChI=1S/C15H21NOS/c1-18-14-6-4-12(5-7-14)15(10-17-11-15)9-13-3-2-8-16-13/h4-7,13,16H,2-3,8-11H2,1H3
InChIKeyHYRZMLUQQHMAIN-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.82
Rot. Bonds4

About 2-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]pyrrolidine

2-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]pyrrolidine (PubChem CID 116871041) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]pyrrolidine.

Molecular Properties

Compound Name2-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]pyrrolidine
PubChem CID116871041
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name2-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]pyrrolidine
SMILESCSc1ccc(C2(CC3CCCN3)COC2)cc1
InChIInChI=1S/C15H21NOS/c1-18-14-6-4-12(5-7-14)15(10-17-11-15)9-13-3-2-8-16-13/h4-7,13,16H,2-3,8-11H2,1H3
InChIKeyHYRZMLUQQHMAIN-UHFFFAOYSA-N
XLogP2.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]cyclopropanamine
CID 116870663
2-[[3-(3-methylthiophen-2-yl)oxetan-3-yl]methyl]piperidine
CID 116871111
N-methyl-1-(4-methylsulfanylphenyl)-2-pyrrolidin-2-ylethanamine
CID 116951487
N-[(4-methylsulfanylphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 103519894
1-(4-methylsulfanylphenyl)-2-piperidin-2-ylethanamine
CID 116936276
2-[(2,3-dimethyl-5-methylsulfanylphenyl)methyl]pyrrolidine
CID 117343801
2-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine
CID 117393114
2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106637178
2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride
CID 72716499
N-(4-methylsulfanylphenyl)-3-piperidin-2-ylpropanamide
CID 62211364
[3-(4-methylsulfanylphenyl)oxetan-3-yl]hydrazine
CID 116876305
2-[(3-methylsulfanylphenyl)methyl]piperidine
CID 117317206

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]pyrrolidine?
The IUPAC name of 2-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]pyrrolidine (CID 116871041) is 2-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]pyrrolidine.
What is the SMILES notation for 2-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]pyrrolidine?
The canonical SMILES for 2-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]pyrrolidine is CSc1ccc(C2(CC3CCCN3)COC2)cc1.
What is the InChIKey of 2-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]pyrrolidine?
The InChIKey is HYRZMLUQQHMAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-18-14-6-4-12(5-7-14)15(10-17-11-15)9-13-3-2-8-16-13/h4-7,13,16H,2-3,8-11H2,1H3.
What are the key properties of 2-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]pyrrolidine?
2-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]pyrrolidine has a molecular weight of 263.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]pyrrolidine is sourced from PubChem (CID 116871041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).