5-[(4-methylphenyl)methoxymethyl]pyrrolidine-3-thiol

C13H19NOS — CID 18440976

IUPAC5-[(4-methylphenyl)methoxymethyl]pyrrolidine-3-thiol
SMILESCc1ccc(COCC2CC(S)CN2)cc1
InChIInChI=1S/C13H19NOS/c1-10-2-4-11(5-3-10)8-15-9-12-6-13(16)7-14-12/h2-5,12-14,16H,6-9H2,1H3
InChIKeyPLJWMVHQQNZLMJ-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.17
Rot. Bonds4

About 5-[(4-methylphenyl)methoxymethyl]pyrrolidine-3-thiol

5-[(4-methylphenyl)methoxymethyl]pyrrolidine-3-thiol (PubChem CID 18440976) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methoxymethyl]pyrrolidine-3-thiol.

Molecular Properties

Compound Name5-[(4-methylphenyl)methoxymethyl]pyrrolidine-3-thiol
PubChem CID18440976
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name5-[(4-methylphenyl)methoxymethyl]pyrrolidine-3-thiol
SMILESCc1ccc(COCC2CC(S)CN2)cc1
InChIInChI=1S/C13H19NOS/c1-10-2-4-11(5-3-10)8-15-9-12-6-13(16)7-14-12/h2-5,12-14,16H,6-9H2,1H3
InChIKeyPLJWMVHQQNZLMJ-UHFFFAOYSA-N
XLogP2.17
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-[(4-methylphenyl)methoxymethyl]pyrrolidine-3-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(4-methylphenyl)methoxymethyl]pyrrolidine
CID 35753990
4-methoxy-2-(phenylmethoxymethyl)pyrrolidine
CID 22001421
(2R)-2-(phenylmethoxymethyl)aziridine
CID 101263543
(2S,4S)-4-(fluoromethyl)-2-(phenylmethoxymethyl)pyrrolidine
CID 170298793
(3R)-3-[(4-methylphenyl)methoxymethyl]piperidine
CID 26190607
1-(ethoxymethyl)-4-methylbenzene
CID 12727419
2-(methoxymethyl)-5-[(4-methylphenyl)methyl]morpholine
CID 145267911
3-fluoro-5-[(4-methylphenyl)methoxymethyl]thiolan-2-ol
CID 144573143
1-(iodomethoxymethyl)-4-methylbenzene
CID 146521641
(2S)-2-(phenylmethoxymethyl)azetidine
CID 86324293
4-(piperidin-2-ylmethoxymethyl)benzonitrile;hydrochloride
CID 142630227
(2S)-2-[(4-methoxyphenyl)methoxymethyl]piperidine
CID 86324715

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methoxymethyl]pyrrolidine-3-thiol?
The IUPAC name of 5-[(4-methylphenyl)methoxymethyl]pyrrolidine-3-thiol (CID 18440976) is 5-[(4-methylphenyl)methoxymethyl]pyrrolidine-3-thiol.
What is the SMILES notation for 5-[(4-methylphenyl)methoxymethyl]pyrrolidine-3-thiol?
The canonical SMILES for 5-[(4-methylphenyl)methoxymethyl]pyrrolidine-3-thiol is Cc1ccc(COCC2CC(S)CN2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methoxymethyl]pyrrolidine-3-thiol?
The InChIKey is PLJWMVHQQNZLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-10-2-4-11(5-3-10)8-15-9-12-6-13(16)7-14-12/h2-5,12-14,16H,6-9H2,1H3.
What are the key properties of 5-[(4-methylphenyl)methoxymethyl]pyrrolidine-3-thiol?
5-[(4-methylphenyl)methoxymethyl]pyrrolidine-3-thiol has a molecular weight of 237.37 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methoxymethyl]pyrrolidine-3-thiol is sourced from PubChem (CID 18440976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).