1-(3-chlorophenyl)-2-[3-[(4-methylsulfanylphenoxy)methyl]pyrrolidin-1-yl]ethanol

C20H24ClNO2S — CID 164906101

IUPAC1-(3-chlorophenyl)-2-[3-[(4-methylsulfanylphenoxy)methyl]pyrrolidin-1-yl]ethanol
SMILESCSc1ccc(OCC2CCN(CC(O)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C20H24ClNO2S/c1-25-19-7-5-18(6-8-19)24-14-15-9-10-22(12-15)13-20(23)16-3-2-4-17(21)11-16/h2-8,11,15,20,23H,9-10,12-14H2,1H3
InChIKeyJDWFJHBCHJLKDA-UHFFFAOYSA-N
MW377.94 g/mol
LogP4.50
Rot. Bonds7

About 1-(3-chlorophenyl)-2-[3-[(4-methylsulfanylphenoxy)methyl]pyrrolidin-1-yl]ethanol

1-(3-chlorophenyl)-2-[3-[(4-methylsulfanylphenoxy)methyl]pyrrolidin-1-yl]ethanol (PubChem CID 164906101) has the molecular formula C20H24ClNO2S and a molecular weight of 377.94 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[3-[(4-methylsulfanylphenoxy)methyl]pyrrolidin-1-yl]ethanol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[3-[(4-methylsulfanylphenoxy)methyl]pyrrolidin-1-yl]ethanol
PubChem CID164906101
Molecular FormulaC20H24ClNO2S
Molecular Weight377.94 g/mol
Exact Mass377.12
IUPAC Name1-(3-chlorophenyl)-2-[3-[(4-methylsulfanylphenoxy)methyl]pyrrolidin-1-yl]ethanol
SMILESCSc1ccc(OCC2CCN(CC(O)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C20H24ClNO2S/c1-25-19-7-5-18(6-8-19)24-14-15-9-10-22(12-15)13-20(23)16-3-2-4-17(21)11-16/h2-8,11,15,20,23H,9-10,12-14H2,1H3
InChIKeyJDWFJHBCHJLKDA-UHFFFAOYSA-N
XLogP4.50
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.94
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[3-[(4-methylsulfanylphenoxy)methyl]pyrrolidin-1-yl]ethanol?
The IUPAC name of 1-(3-chlorophenyl)-2-[3-[(4-methylsulfanylphenoxy)methyl]pyrrolidin-1-yl]ethanol (CID 164906101) is 1-(3-chlorophenyl)-2-[3-[(4-methylsulfanylphenoxy)methyl]pyrrolidin-1-yl]ethanol.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[3-[(4-methylsulfanylphenoxy)methyl]pyrrolidin-1-yl]ethanol?
The canonical SMILES for 1-(3-chlorophenyl)-2-[3-[(4-methylsulfanylphenoxy)methyl]pyrrolidin-1-yl]ethanol is CSc1ccc(OCC2CCN(CC(O)c3cccc(Cl)c3)C2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-2-[3-[(4-methylsulfanylphenoxy)methyl]pyrrolidin-1-yl]ethanol?
The InChIKey is JDWFJHBCHJLKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO2S/c1-25-19-7-5-18(6-8-19)24-14-15-9-10-22(12-15)13-20(23)16-3-2-4-17(21)11-16/h2-8,11,15,20,23H,9-10,12-14H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-2-[3-[(4-methylsulfanylphenoxy)methyl]pyrrolidin-1-yl]ethanol?
1-(3-chlorophenyl)-2-[3-[(4-methylsulfanylphenoxy)methyl]pyrrolidin-1-yl]ethanol has a molecular weight of 377.94 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[3-[(4-methylsulfanylphenoxy)methyl]pyrrolidin-1-yl]ethanol is sourced from PubChem (CID 164906101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).