2-(2,2-dimethylpyrrolidin-1-yl)ethanethiol

C8H17NS — CID 59974824

IUPAC2-(2,2-dimethylpyrrolidin-1-yl)ethanethiol
SMILESCC1(C)CCCN1CCS
InChIInChI=1S/C8H17NS/c1-8(2)4-3-5-9(8)6-7-10/h10H,3-7H2,1-2H3
InChIKeyCUKLJPLCGHASNK-UHFFFAOYSA-N
MW159.30 g/mol
LogP1.79
Rot. Bonds2

About 2-(2,2-dimethylpyrrolidin-1-yl)ethanethiol

2-(2,2-dimethylpyrrolidin-1-yl)ethanethiol (PubChem CID 59974824) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 2-(2,2-dimethylpyrrolidin-1-yl)ethanethiol.

Molecular Properties

Compound Name2-(2,2-dimethylpyrrolidin-1-yl)ethanethiol
PubChem CID59974824
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name2-(2,2-dimethylpyrrolidin-1-yl)ethanethiol
SMILESCC1(C)CCCN1CCS
InChIInChI=1S/C8H17NS/c1-8(2)4-3-5-9(8)6-7-10/h10H,3-7H2,1-2H3
InChIKeyCUKLJPLCGHASNK-UHFFFAOYSA-N
XLogP1.79
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 51.79
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 2-(2,2-dimethylpyrrolidin-1-yl)ethanethiol?
The IUPAC name of 2-(2,2-dimethylpyrrolidin-1-yl)ethanethiol (CID 59974824) is 2-(2,2-dimethylpyrrolidin-1-yl)ethanethiol.
What is the SMILES notation for 2-(2,2-dimethylpyrrolidin-1-yl)ethanethiol?
The canonical SMILES for 2-(2,2-dimethylpyrrolidin-1-yl)ethanethiol is CC1(C)CCCN1CCS.
What is the InChIKey of 2-(2,2-dimethylpyrrolidin-1-yl)ethanethiol?
The InChIKey is CUKLJPLCGHASNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-8(2)4-3-5-9(8)6-7-10/h10H,3-7H2,1-2H3.
What are the key properties of 2-(2,2-dimethylpyrrolidin-1-yl)ethanethiol?
2-(2,2-dimethylpyrrolidin-1-yl)ethanethiol has a molecular weight of 159.30 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpyrrolidin-1-yl)ethanethiol is sourced from PubChem (CID 59974824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).