1,1-dimethylpyrrolidin-1-ium-3-thiol

C6H14NS+ — CID 19797246

IUPAC1,1-dimethylpyrrolidin-1-ium-3-thiol
SMILESC[N+]1(C)CCC(S)C1
InChIInChI=1S/C6H13NS/c1-7(2)4-3-6(8)5-7/h6H,3-5H2,1-2H3/p+1
InChIKeyCZNZWUKHQPKQMT-UHFFFAOYSA-O
MW132.25 g/mol
LogP0.76
Rot. Bonds

About 1,1-dimethylpyrrolidin-1-ium-3-thiol

1,1-dimethylpyrrolidin-1-ium-3-thiol (PubChem CID 19797246) has the molecular formula C6H14NS+ and a molecular weight of 132.25 g/mol. Its IUPAC name is 1,1-dimethylpyrrolidin-1-ium-3-thiol.

Molecular Properties

Compound Name1,1-dimethylpyrrolidin-1-ium-3-thiol
PubChem CID19797246
Molecular FormulaC6H14NS+
Molecular Weight132.25 g/mol
Exact Mass132.08
IUPAC Name1,1-dimethylpyrrolidin-1-ium-3-thiol
SMILESC[N+]1(C)CCC(S)C1
InChIInChI=1S/C6H13NS/c1-7(2)4-3-6(8)5-7/h6H,3-5H2,1-2H3/p+1
InChIKeyCZNZWUKHQPKQMT-UHFFFAOYSA-O
XLogP0.76
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.25
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylpyrrolidin-1-ium-3-thiol?
The IUPAC name of 1,1-dimethylpyrrolidin-1-ium-3-thiol (CID 19797246) is 1,1-dimethylpyrrolidin-1-ium-3-thiol.
What is the SMILES notation for 1,1-dimethylpyrrolidin-1-ium-3-thiol?
The canonical SMILES for 1,1-dimethylpyrrolidin-1-ium-3-thiol is C[N+]1(C)CCC(S)C1.
What is the InChIKey of 1,1-dimethylpyrrolidin-1-ium-3-thiol?
The InChIKey is CZNZWUKHQPKQMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H13NS/c1-7(2)4-3-6(8)5-7/h6H,3-5H2,1-2H3/p+1.
What are the key properties of 1,1-dimethylpyrrolidin-1-ium-3-thiol?
1,1-dimethylpyrrolidin-1-ium-3-thiol has a molecular weight of 132.25 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylpyrrolidin-1-ium-3-thiol is sourced from PubChem (CID 19797246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).