1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]pyrrolidine

C18H21NOS — CID 11771014

IUPAC1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]pyrrolidine
SMILESCOc1ccc(Sc2ccc(CN3CCCC3)cc2)cc1
InChIInChI=1S/C18H21NOS/c1-20-16-6-10-18(11-7-16)21-17-8-4-15(5-9-17)14-19-12-2-3-13-19/h4-11H,2-3,12-14H2,1H3
InChIKeyAZPDJWMBHFXOQQ-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.44
Rot. Bonds5

About 1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]pyrrolidine

1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]pyrrolidine (PubChem CID 11771014) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]pyrrolidine
PubChem CID11771014
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]pyrrolidine
SMILESCOc1ccc(Sc2ccc(CN3CCCC3)cc2)cc1
InChIInChI=1S/C18H21NOS/c1-20-16-6-10-18(11-7-16)21-17-8-4-15(5-9-17)14-19-12-2-3-13-19/h4-11H,2-3,12-14H2,1H3
InChIKeyAZPDJWMBHFXOQQ-UHFFFAOYSA-N
XLogP4.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-1-(2-(4-(methylthio)phenoxy)phenyl)methanamine
CID 9900179
1-Cyclohexyl-4-{1-[4-(4-methoxy-phenylsulfanyl)-phenyl]-vinyl}-piperidine
CID 9953227
1-Cyclohexyl-4-{1-[4-(4-methoxy-benzenesulfinyl)-phenyl]-ethyl}-piperazine
CID 10180872
4-Cyclohexyl-1-{1-[4-(4-methoxy-benzenesulfonyl)-phenyl]-ethyl}-2-methyl-piperazine
CID 15463387
(2R)-4-cyclohexyl-1-[(1R)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]-2-methylpiperazine
CID 15463388
Benzenemethanamine, N,N-dimethyl-2-((3-methoxyphenyl)thio)-, hydrochloride
CID 3080282
1-Cyclohexyl-4-{1-[4-(4-methoxy-benzenesulfonyl)-phenyl]-ethyl}-piperazine
CID 44312451
4-Cyclohexyl-1-[4-(4-methoxy-benzenesulfonyl)-benzyl]-2-methyl-piperazine
CID 44378810
1-Cyclohexyl-4-{1-[4-(4-methoxy-benzenesulfonyl)-phenyl]-ethyl}-2-methyl-piperazine
CID 44378811
(2R)-1-cyclohexyl-4-[(1R)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]-2-methylpiperazine
CID 44378846
Benzenemethanamine, 2-((3,4-dimethoxyphenyl)thio)-N,N-dimethyl-, hydrochloride
CID 3080287
Benzenemethanamine, 2-((4-methoxyphenyl)thio)-N-methyl-, hydrochloride
CID 3080290

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]pyrrolidine?
The IUPAC name of 1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]pyrrolidine (CID 11771014) is 1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]pyrrolidine.
What is the SMILES notation for 1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]pyrrolidine?
The canonical SMILES for 1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]pyrrolidine is COc1ccc(Sc2ccc(CN3CCCC3)cc2)cc1.
What is the InChIKey of 1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]pyrrolidine?
The InChIKey is AZPDJWMBHFXOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-20-16-6-10-18(11-7-16)21-17-8-4-15(5-9-17)14-19-12-2-3-13-19/h4-11H,2-3,12-14H2,1H3.
What are the key properties of 1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]pyrrolidine?
1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]pyrrolidine has a molecular weight of 299.44 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]pyrrolidine is sourced from PubChem (CID 11771014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).