2-[2-(1-methoxyethenyl)pyrrolidin-1-yl]ethanethiol

C9H17NOS — CID 144887254

IUPAC2-[2-(1-methoxyethenyl)pyrrolidin-1-yl]ethanethiol
SMILESC=C(OC)C1CCCN1CCS
InChIInChI=1S/C9H17NOS/c1-8(11-2)9-4-3-5-10(9)6-7-12/h9,12H,1,3-7H2,2H3
InChIKeySQKPFVUJXCWEJW-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.54
Rot. Bonds4

About 2-[2-(1-methoxyethenyl)pyrrolidin-1-yl]ethanethiol

2-[2-(1-methoxyethenyl)pyrrolidin-1-yl]ethanethiol (PubChem CID 144887254) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is 2-[2-(1-methoxyethenyl)pyrrolidin-1-yl]ethanethiol.

Molecular Properties

Compound Name2-[2-(1-methoxyethenyl)pyrrolidin-1-yl]ethanethiol
PubChem CID144887254
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name2-[2-(1-methoxyethenyl)pyrrolidin-1-yl]ethanethiol
SMILESC=C(OC)C1CCCN1CCS
InChIInChI=1S/C9H17NOS/c1-8(11-2)9-4-3-5-10(9)6-7-12/h9,12H,1,3-7H2,2H3
InChIKeySQKPFVUJXCWEJW-UHFFFAOYSA-N
XLogP1.54
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methoxyethenyl)pyrrolidin-1-yl]ethanethiol?
The IUPAC name of 2-[2-(1-methoxyethenyl)pyrrolidin-1-yl]ethanethiol (CID 144887254) is 2-[2-(1-methoxyethenyl)pyrrolidin-1-yl]ethanethiol.
What is the SMILES notation for 2-[2-(1-methoxyethenyl)pyrrolidin-1-yl]ethanethiol?
The canonical SMILES for 2-[2-(1-methoxyethenyl)pyrrolidin-1-yl]ethanethiol is C=C(OC)C1CCCN1CCS.
What is the InChIKey of 2-[2-(1-methoxyethenyl)pyrrolidin-1-yl]ethanethiol?
The InChIKey is SQKPFVUJXCWEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-8(11-2)9-4-3-5-10(9)6-7-12/h9,12H,1,3-7H2,2H3.
What are the key properties of 2-[2-(1-methoxyethenyl)pyrrolidin-1-yl]ethanethiol?
2-[2-(1-methoxyethenyl)pyrrolidin-1-yl]ethanethiol has a molecular weight of 187.31 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methoxyethenyl)pyrrolidin-1-yl]ethanethiol is sourced from PubChem (CID 144887254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).