2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine

C12H16ClNS — CID 115071001

IUPAC2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine
SMILESClc1cccc(CSCC2CCCN2)c1
InChIInChI=1S/C12H16ClNS/c13-11-4-1-3-10(7-11)8-15-9-12-5-2-6-14-12/h1,3-4,7,12,14H,2,5-6,8-9H2
InChIKeyPIHDBOZYOWRYID-UHFFFAOYSA-N
MW241.79 g/mol
LogP3.33
Rot. Bonds4

About 2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine

2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine (PubChem CID 115071001) has the molecular formula C12H16ClNS and a molecular weight of 241.79 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine
PubChem CID115071001
Molecular FormulaC12H16ClNS
Molecular Weight241.79 g/mol
Exact Mass241.07
IUPAC Name2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine
SMILESClc1cccc(CSCC2CCCN2)c1
InChIInChI=1S/C12H16ClNS/c13-11-4-1-3-10(7-11)8-15-9-12-5-2-6-14-12/h1,3-4,7,12,14H,2,5-6,8-9H2
InChIKeyPIHDBOZYOWRYID-UHFFFAOYSA-N
XLogP3.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine
CID 102820351
2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine
CID 62766072
(2S)-2-[(3-chlorophenyl)methyl]pyrrolidine
CID 7022802
2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine
CID 115070999
2-[2-(3-chlorophenyl)ethyl]pyrrolidine
CID 82077914
2-[(3-chlorophenyl)methyl]azepane
CID 5094056
(2S)-2-[(3-chlorophenyl)methoxymethyl]pyrrolidine
CID 35754000
(2S)-2-[(2-chlorophenyl)methylsulfanylmethyl]pyrrolidine
CID 103289465
2-[(4-bromophenyl)methylsulfanylmethyl]pyrrolidine
CID 115071015
2-chloro-5-(pyrrolidin-2-ylmethylsulfanylmethyl)pyridine;hydrochloride
CID 71639976
2-[(3-methylphenyl)methylsulfanylmethyl]azetidine
CID 115070956
1-(3-chlorophenyl)-N-[[(2R)-pyrrolidin-2-yl]methyl]methanesulfonamide
CID 122557133

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine (CID 115071001) is 2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine is Clc1cccc(CSCC2CCCN2)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine?
The InChIKey is PIHDBOZYOWRYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS/c13-11-4-1-3-10(7-11)8-15-9-12-5-2-6-14-12/h1,3-4,7,12,14H,2,5-6,8-9H2.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine?
2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine has a molecular weight of 241.79 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine is sourced from PubChem (CID 115071001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).