2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride

C12H18ClNS — CID 72716499

IUPAC2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride
SMILESCc1ccc(SCC2CCCN2)cc1.Cl
InChIInChI=1S/C12H17NS.ClH/c1-10-4-6-12(7-5-10)14-9-11-3-2-8-13-11;/h4-7,11,13H,2-3,8-9H2,1H3;1H
InChIKeyUIAAPOPDYNRCDP-UHFFFAOYSA-N
MW243.80 g/mol
LogP3.26
Rot. Bonds3

About 2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride

2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride (PubChem CID 72716499) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride
PubChem CID72716499
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride
SMILESCc1ccc(SCC2CCCN2)cc1.Cl
InChIInChI=1S/C12H17NS.ClH/c1-10-4-6-12(7-5-10)14-9-11-3-2-8-13-11;/h4-7,11,13H,2-3,8-9H2,1H3;1H
InChIKeyUIAAPOPDYNRCDP-UHFFFAOYSA-N
XLogP3.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(2,4-dimethylphenyl)sulfanylmethyl]pyrrolidine
CID 102820293
N-[4-(pyrrolidin-2-ylmethylsulfanyl)phenyl]acetamide
CID 82297605
5-methyl-2-(pyrrolidin-2-ylmethylsulfanyl)pyridine
CID 71638847
2-[(4-methylphenyl)methyl]pyrrolidine
CID 3510571
(2R)-2-[(2-methylfuran-3-yl)sulfanylmethyl]pyrrolidine
CID 107781606
2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
CID 102820426
2-[(3,4-dimethoxyphenyl)sulfanylmethyl]piperidine
CID 117033099
2-[(4-chlorophenyl)sulfanylmethyl]azetidine
CID 115070934
4-methyl-2-(pyrrolidin-2-ylmethylsulfanyl)-1,3-thiazole;hydrochloride
CID 72716508
4,5-dimethyl-2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-1,3-oxazole
CID 106924606
N-[1-(4-methylphenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106598998
(2R)-2-[(4-methylphenyl)methyl]piperidine
CID 7048103

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride?
The IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride (CID 72716499) is 2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride.
What is the SMILES notation for 2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride?
The canonical SMILES for 2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride is Cc1ccc(SCC2CCCN2)cc1.Cl.
What is the InChIKey of 2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride?
The InChIKey is UIAAPOPDYNRCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS.ClH/c1-10-4-6-12(7-5-10)14-9-11-3-2-8-13-11;/h4-7,11,13H,2-3,8-9H2,1H3;1H.
What are the key properties of 2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride?
2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride has a molecular weight of 243.80 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride is sourced from PubChem (CID 72716499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).