1-(3-propan-2-ylpyrrolidin-1-yl)ethanethiol

C9H19NS — CID 129263485

IUPAC1-(3-propan-2-ylpyrrolidin-1-yl)ethanethiol
SMILESCC(C)C1CCN(C(C)S)C1
InChIInChI=1S/C9H19NS/c1-7(2)9-4-5-10(6-9)8(3)11/h7-9,11H,4-6H2,1-3H3
InChIKeyALVLWPWCJCIGLG-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.24
Rot. Bonds2

About 1-(3-propan-2-ylpyrrolidin-1-yl)ethanethiol

1-(3-propan-2-ylpyrrolidin-1-yl)ethanethiol (PubChem CID 129263485) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 1-(3-propan-2-ylpyrrolidin-1-yl)ethanethiol.

Molecular Properties

Compound Name1-(3-propan-2-ylpyrrolidin-1-yl)ethanethiol
PubChem CID129263485
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name1-(3-propan-2-ylpyrrolidin-1-yl)ethanethiol
SMILESCC(C)C1CCN(C(C)S)C1
InChIInChI=1S/C9H19NS/c1-7(2)9-4-5-10(6-9)8(3)11/h7-9,11H,4-6H2,1-3H3
InChIKeyALVLWPWCJCIGLG-UHFFFAOYSA-N
XLogP2.24
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-ylpyrrolidin-1-yl)ethanethiol?
The IUPAC name of 1-(3-propan-2-ylpyrrolidin-1-yl)ethanethiol (CID 129263485) is 1-(3-propan-2-ylpyrrolidin-1-yl)ethanethiol.
What is the SMILES notation for 1-(3-propan-2-ylpyrrolidin-1-yl)ethanethiol?
The canonical SMILES for 1-(3-propan-2-ylpyrrolidin-1-yl)ethanethiol is CC(C)C1CCN(C(C)S)C1.
What is the InChIKey of 1-(3-propan-2-ylpyrrolidin-1-yl)ethanethiol?
The InChIKey is ALVLWPWCJCIGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-7(2)9-4-5-10(6-9)8(3)11/h7-9,11H,4-6H2,1-3H3.
What are the key properties of 1-(3-propan-2-ylpyrrolidin-1-yl)ethanethiol?
1-(3-propan-2-ylpyrrolidin-1-yl)ethanethiol has a molecular weight of 173.32 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-ylpyrrolidin-1-yl)ethanethiol is sourced from PubChem (CID 129263485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).