3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol

C9H19NOS — CID 66126783

IUPAC3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol
SMILESOCCCSCCN1CCCC1
InChIInChI=1S/C9H19NOS/c11-7-3-8-12-9-6-10-4-1-2-5-10/h11H,1-9H2
InChIKeySZOMQIKIJLZSPS-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.20
Rot. Bonds6

About 3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol

3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol (PubChem CID 66126783) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol
PubChem CID66126783
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol
SMILESOCCCSCCN1CCCC1
InChIInChI=1S/C9H19NOS/c11-7-3-8-12-9-6-10-4-1-2-5-10/h11H,1-9H2
InChIKeySZOMQIKIJLZSPS-UHFFFAOYSA-N
XLogP1.20
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol?
The IUPAC name of 3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol (CID 66126783) is 3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol.
What is the SMILES notation for 3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol?
The canonical SMILES for 3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol is OCCCSCCN1CCCC1.
What is the InChIKey of 3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol?
The InChIKey is SZOMQIKIJLZSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c11-7-3-8-12-9-6-10-4-1-2-5-10/h11H,1-9H2.
What are the key properties of 3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol?
3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol has a molecular weight of 189.32 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol is sourced from PubChem (CID 66126783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).