(3S)-3-[(1S)-1-(2,4-dichlorophenoxy)-2-propan-2-ylsulfanylethyl]pyrrolidine

C15H21Cl2NOS — CID 66848764

IUPAC(3S)-3-[(1S)-1-(2,4-dichlorophenoxy)-2-propan-2-ylsulfanylethyl]pyrrolidine
SMILESCC(C)SC[C@@H](Oc1ccc(Cl)cc1Cl)[C@H]1CCNC1
InChIInChI=1S/C15H21Cl2NOS/c1-10(2)20-9-15(11-5-6-18-8-11)19-14-4-3-12(16)7-13(14)17/h3-4,7,10-11,15,18H,5-6,8-9H2,1-2H3/t11-,15+/m0/s1
InChIKeyJBEDZTMQNREUFJ-XHDPSFHLSA-N
MW334.31 g/mol
LogP4.49
Rot. Bonds6

About (3S)-3-[(1S)-1-(2,4-dichlorophenoxy)-2-propan-2-ylsulfanylethyl]pyrrolidine

(3S)-3-[(1S)-1-(2,4-dichlorophenoxy)-2-propan-2-ylsulfanylethyl]pyrrolidine (PubChem CID 66848764) has the molecular formula C15H21Cl2NOS and a molecular weight of 334.31 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-(2,4-dichlorophenoxy)-2-propan-2-ylsulfanylethyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-(2,4-dichlorophenoxy)-2-propan-2-ylsulfanylethyl]pyrrolidine
PubChem CID66848764
Molecular FormulaC15H21Cl2NOS
Molecular Weight334.31 g/mol
Exact Mass333.07
IUPAC Name(3S)-3-[(1S)-1-(2,4-dichlorophenoxy)-2-propan-2-ylsulfanylethyl]pyrrolidine
SMILESCC(C)SC[C@@H](Oc1ccc(Cl)cc1Cl)[C@H]1CCNC1
InChIInChI=1S/C15H21Cl2NOS/c1-10(2)20-9-15(11-5-6-18-8-11)19-14-4-3-12(16)7-13(14)17/h3-4,7,10-11,15,18H,5-6,8-9H2,1-2H3/t11-,15+/m0/s1
InChIKeyJBEDZTMQNREUFJ-XHDPSFHLSA-N
XLogP4.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine
CID 66871319
3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine
CID 66891945
(3S)-3-[(1S)-1-(4-chloro-2-methylphenoxy)propyl]pyrrolidine
CID 66890259
3-[1-(2-chloro-4-methylphenoxy)butyl]pyrrolidine
CID 77164058
(3S)-3-[(1R)-1-(2-chloro-4-methylphenoxy)-2-methoxyethyl]pyrrolidine
CID 123688675
3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine
CID 66848829
3-[(1R)-1-(3-chloro-2-methylphenoxy)-2-ethylsulfanylethyl]pyrrolidine
CID 66859931
(3S)-3-[(1R)-1-(2-chlorophenoxy)butyl]pyrrolidine
CID 66892158
3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine
CID 77163909
(3R)-3-[(1S)-1-(3,5-dichlorophenoxy)-3-methylbutyl]pyrrolidine
CID 66892236
(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66892688
(3S)-3-[(1S)-1-(3-chloro-2,6-difluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66848802

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1-(2,4-dichlorophenoxy)-2-propan-2-ylsulfanylethyl]pyrrolidine?
The IUPAC name of (3S)-3-[(1S)-1-(2,4-dichlorophenoxy)-2-propan-2-ylsulfanylethyl]pyrrolidine (CID 66848764) is (3S)-3-[(1S)-1-(2,4-dichlorophenoxy)-2-propan-2-ylsulfanylethyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(1S)-1-(2,4-dichlorophenoxy)-2-propan-2-ylsulfanylethyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(1S)-1-(2,4-dichlorophenoxy)-2-propan-2-ylsulfanylethyl]pyrrolidine is CC(C)SC[C@@H](Oc1ccc(Cl)cc1Cl)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(1S)-1-(2,4-dichlorophenoxy)-2-propan-2-ylsulfanylethyl]pyrrolidine?
The InChIKey is JBEDZTMQNREUFJ-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H21Cl2NOS/c1-10(2)20-9-15(11-5-6-18-8-11)19-14-4-3-12(16)7-13(14)17/h3-4,7,10-11,15,18H,5-6,8-9H2,1-2H3/t11-,15+/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-(2,4-dichlorophenoxy)-2-propan-2-ylsulfanylethyl]pyrrolidine?
(3S)-3-[(1S)-1-(2,4-dichlorophenoxy)-2-propan-2-ylsulfanylethyl]pyrrolidine has a molecular weight of 334.31 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-(2,4-dichlorophenoxy)-2-propan-2-ylsulfanylethyl]pyrrolidine is sourced from PubChem (CID 66848764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).