1-pyrrolidin-1-ylethanethiol

C6H13NS — CID 22908603

IUPAC1-pyrrolidin-1-ylethanethiol
SMILESCC(S)N1CCCC1
InChIInChI=1S/C6H13NS/c1-6(8)7-4-2-3-5-7/h6,8H,2-5H2,1H3
InChIKeyCYUWFRRFLRNCHI-UHFFFAOYSA-N
MW131.24 g/mol
LogP1.36
Rot. Bonds1

About 1-pyrrolidin-1-ylethanethiol

1-pyrrolidin-1-ylethanethiol (PubChem CID 22908603) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylethanethiol.

Molecular Properties

Compound Name1-pyrrolidin-1-ylethanethiol
PubChem CID22908603
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Name1-pyrrolidin-1-ylethanethiol
SMILESCC(S)N1CCCC1
InChIInChI=1S/C6H13NS/c1-6(8)7-4-2-3-5-7/h6,8H,2-5H2,1H3
InChIKeyCYUWFRRFLRNCHI-UHFFFAOYSA-N
XLogP1.36
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Dimethylamino)butane-1-thiol
CID 19031556
[(2S)-1-ethylpyrrolidin-2-yl]methanethiol
CID 45088079
1-(dithiolan-3-yl)-N,N-dimethylmethanamine
CID 14442316
1-(2-Fluoroethyl)pyrrolidine-3-thiol
CID 18792696
2-[Methyl(propyl)amino]ethanethiol
CID 57251555
3-[(3S)-3-fluoropyrrolidin-1-yl]propane-1-thiol
CID 130437346
1-[(3R)-3-fluoropyrrolidin-1-yl]ethanethiol
CID 135291662
4-Fluoro-1-propan-2-ylpyrrolidine-2-thiol
CID 138601914
1-(3-Fluoropropyl)pyrrolidine-3-thiol
CID 142509032
1-(3-Fluoropyrrolidin-1-yl)ethanethiol
CID 147609436
1-(3,3-Difluoropyrrolidin-1-yl)ethanethiol
CID 148757677
4,4-Difluoro-1-methylpyrrolidine-2-thiol
CID 148828927

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylethanethiol?
The IUPAC name of 1-pyrrolidin-1-ylethanethiol (CID 22908603) is 1-pyrrolidin-1-ylethanethiol.
What is the SMILES notation for 1-pyrrolidin-1-ylethanethiol?
The canonical SMILES for 1-pyrrolidin-1-ylethanethiol is CC(S)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-ylethanethiol?
The InChIKey is CYUWFRRFLRNCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS/c1-6(8)7-4-2-3-5-7/h6,8H,2-5H2,1H3.
What are the key properties of 1-pyrrolidin-1-ylethanethiol?
1-pyrrolidin-1-ylethanethiol has a molecular weight of 131.24 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylethanethiol is sourced from PubChem (CID 22908603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).