[3-(methoxymethyl)pyrrolidin-1-yl]methanethiol

C7H15NOS — CID 163954363

IUPAC[3-(methoxymethyl)pyrrolidin-1-yl]methanethiol
SMILESCOCC1CCN(CS)C1
InChIInChI=1S/C7H15NOS/c1-9-5-7-2-3-8(4-7)6-10/h7,10H,2-6H2,1H3
InChIKeySCBJNYCMHDVQSZ-UHFFFAOYSA-N
MW161.27 g/mol
LogP0.84
Rot. Bonds3

About [3-(methoxymethyl)pyrrolidin-1-yl]methanethiol

[3-(methoxymethyl)pyrrolidin-1-yl]methanethiol (PubChem CID 163954363) has the molecular formula C7H15NOS and a molecular weight of 161.27 g/mol. Its IUPAC name is [3-(methoxymethyl)pyrrolidin-1-yl]methanethiol.

Molecular Properties

Compound Name[3-(methoxymethyl)pyrrolidin-1-yl]methanethiol
PubChem CID163954363
Molecular FormulaC7H15NOS
Molecular Weight161.27 g/mol
Exact Mass161.09
IUPAC Name[3-(methoxymethyl)pyrrolidin-1-yl]methanethiol
SMILESCOCC1CCN(CS)C1
InChIInChI=1S/C7H15NOS/c1-9-5-7-2-3-8(4-7)6-10/h7,10H,2-6H2,1H3
InChIKeySCBJNYCMHDVQSZ-UHFFFAOYSA-N
XLogP0.84
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-(methoxymethyl)pyrrolidin-1-yl]methanethiol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethyl)pyrrolidin-1-yl]methanethiol?
The IUPAC name of [3-(methoxymethyl)pyrrolidin-1-yl]methanethiol (CID 163954363) is [3-(methoxymethyl)pyrrolidin-1-yl]methanethiol.
What is the SMILES notation for [3-(methoxymethyl)pyrrolidin-1-yl]methanethiol?
The canonical SMILES for [3-(methoxymethyl)pyrrolidin-1-yl]methanethiol is COCC1CCN(CS)C1.
What is the InChIKey of [3-(methoxymethyl)pyrrolidin-1-yl]methanethiol?
The InChIKey is SCBJNYCMHDVQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS/c1-9-5-7-2-3-8(4-7)6-10/h7,10H,2-6H2,1H3.
What are the key properties of [3-(methoxymethyl)pyrrolidin-1-yl]methanethiol?
[3-(methoxymethyl)pyrrolidin-1-yl]methanethiol has a molecular weight of 161.27 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethyl)pyrrolidin-1-yl]methanethiol is sourced from PubChem (CID 163954363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).