3-[(4-methoxy-3-methylphenyl)sulfanylmethyl]pyrrolidine

C13H19NOS — CID 117033074

IUPAC3-[(4-methoxy-3-methylphenyl)sulfanylmethyl]pyrrolidine
SMILESCOc1ccc(SCC2CCNC2)cc1C
InChIInChI=1S/C13H19NOS/c1-10-7-12(3-4-13(10)15-2)16-9-11-5-6-14-8-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3
InChIKeyRZLCDDJBLGNPHR-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.71
Rot. Bonds4

About 3-[(4-methoxy-3-methylphenyl)sulfanylmethyl]pyrrolidine

3-[(4-methoxy-3-methylphenyl)sulfanylmethyl]pyrrolidine (PubChem CID 117033074) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-[(4-methoxy-3-methylphenyl)sulfanylmethyl]pyrrolidine.

Molecular Properties

Compound Name3-[(4-methoxy-3-methylphenyl)sulfanylmethyl]pyrrolidine
PubChem CID117033074
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name3-[(4-methoxy-3-methylphenyl)sulfanylmethyl]pyrrolidine
SMILESCOc1ccc(SCC2CCNC2)cc1C
InChIInChI=1S/C13H19NOS/c1-10-7-12(3-4-13(10)15-2)16-9-11-5-6-14-8-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3
InChIKeyRZLCDDJBLGNPHR-UHFFFAOYSA-N
XLogP2.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,2-difluoro-2-(4-methoxy-3-methylphenyl)ethyl]pyrrolidine
CID 116840190
1-(4-methoxy-3-methylphenyl)-N,N-dimethyl-2-pyrrolidin-3-ylethanamine
CID 116906723
3-[(3-chloro-4-methoxyphenyl)sulfanylmethyl]azetidine
CID 117032119
3-[(2,5-dimethylphenyl)sulfanylmethyl]pyrrolidine
CID 62370924
N-[(4-methoxy-3-methylphenyl)sulfanylmethyl]cyclopropanamine
CID 117032941
3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride
CID 72716539
4-(pyrrolidin-3-ylmethylsulfanyl)pyridine;hydrochloride
CID 71303201
N-[4-(pyrrolidin-3-ylmethylsulfanyl)phenyl]acetamide
CID 117033086
N-[(4-methoxy-3-methylphenyl)methyl]-1-piperidin-4-ylmethanamine
CID 115209928
5-methoxy-4-methyl-2-(pyrrolidin-3-ylmethyl)phenol
CID 84787982
N-[(4-methoxy-3-methylphenyl)methyl]-1-piperidin-3-ylmethanamine
CID 115209615
3-[(3-methoxyphenyl)sulfanylmethyl]azetidine
CID 115070683

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3-methylphenyl)sulfanylmethyl]pyrrolidine?
The IUPAC name of 3-[(4-methoxy-3-methylphenyl)sulfanylmethyl]pyrrolidine (CID 117033074) is 3-[(4-methoxy-3-methylphenyl)sulfanylmethyl]pyrrolidine.
What is the SMILES notation for 3-[(4-methoxy-3-methylphenyl)sulfanylmethyl]pyrrolidine?
The canonical SMILES for 3-[(4-methoxy-3-methylphenyl)sulfanylmethyl]pyrrolidine is COc1ccc(SCC2CCNC2)cc1C.
What is the InChIKey of 3-[(4-methoxy-3-methylphenyl)sulfanylmethyl]pyrrolidine?
The InChIKey is RZLCDDJBLGNPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-10-7-12(3-4-13(10)15-2)16-9-11-5-6-14-8-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3.
What are the key properties of 3-[(4-methoxy-3-methylphenyl)sulfanylmethyl]pyrrolidine?
3-[(4-methoxy-3-methylphenyl)sulfanylmethyl]pyrrolidine has a molecular weight of 237.37 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3-methylphenyl)sulfanylmethyl]pyrrolidine is sourced from PubChem (CID 117033074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).