3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine

C13H17Cl2NOS — CID 66848829

IUPAC3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine
SMILESCSC[C@@H](Oc1cccc(Cl)c1Cl)C1CCNC1
InChIInChI=1S/C13H17Cl2NOS/c1-18-8-12(9-5-6-16-7-9)17-11-4-2-3-10(14)13(11)15/h2-4,9,12,16H,5-8H2,1H3/t9?,12-/m1/s1
InChIKeyANTIMTRQNKZZGY-FFFFSGIJSA-N
MW306.26 g/mol
LogP3.71
Rot. Bonds5

About 3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine

3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine (PubChem CID 66848829) has the molecular formula C13H17Cl2NOS and a molecular weight of 306.26 g/mol. Its IUPAC name is 3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine.

Molecular Properties

Compound Name3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine
PubChem CID66848829
Molecular FormulaC13H17Cl2NOS
Molecular Weight306.26 g/mol
Exact Mass305.04
IUPAC Name3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine
SMILESCSC[C@@H](Oc1cccc(Cl)c1Cl)C1CCNC1
InChIInChI=1S/C13H17Cl2NOS/c1-18-8-12(9-5-6-16-7-9)17-11-4-2-3-10(14)13(11)15/h2-4,9,12,16H,5-8H2,1H3/t9?,12-/m1/s1
InChIKeyANTIMTRQNKZZGY-FFFFSGIJSA-N
XLogP3.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine?
The IUPAC name of 3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine (CID 66848829) is 3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine.
What is the SMILES notation for 3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine?
The canonical SMILES for 3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine is CSC[C@@H](Oc1cccc(Cl)c1Cl)C1CCNC1.
What is the InChIKey of 3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine?
The InChIKey is ANTIMTRQNKZZGY-FFFFSGIJSA-N. The full InChI is InChI=1S/C13H17Cl2NOS/c1-18-8-12(9-5-6-16-7-9)17-11-4-2-3-10(14)13(11)15/h2-4,9,12,16H,5-8H2,1H3/t9?,12-/m1/s1.
What are the key properties of 3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine?
3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine has a molecular weight of 306.26 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine is sourced from PubChem (CID 66848829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).