(1,1-dimethylpyrrolidin-1-ium-3-yl)methanethiol

C7H16NS+ — CID 19797248

IUPAC(1,1-dimethylpyrrolidin-1-ium-3-yl)methanethiol
SMILESC[N+]1(C)CCC(CS)C1
InChIInChI=1S/C7H15NS/c1-8(2)4-3-7(5-8)6-9/h7H,3-6H2,1-2H3/p+1
InChIKeyYXSFWTJDVHSGLR-UHFFFAOYSA-O
MW146.28 g/mol
LogP1.01
Rot. Bonds1

About (1,1-dimethylpyrrolidin-1-ium-3-yl)methanethiol

(1,1-dimethylpyrrolidin-1-ium-3-yl)methanethiol (PubChem CID 19797248) has the molecular formula C7H16NS+ and a molecular weight of 146.28 g/mol. Its IUPAC name is (1,1-dimethylpyrrolidin-1-ium-3-yl)methanethiol.

Molecular Properties

Compound Name(1,1-dimethylpyrrolidin-1-ium-3-yl)methanethiol
PubChem CID19797248
Molecular FormulaC7H16NS+
Molecular Weight146.28 g/mol
Exact Mass146.10
IUPAC Name(1,1-dimethylpyrrolidin-1-ium-3-yl)methanethiol
SMILESC[N+]1(C)CCC(CS)C1
InChIInChI=1S/C7H15NS/c1-8(2)4-3-7(5-8)6-9/h7H,3-6H2,1-2H3/p+1
InChIKeyYXSFWTJDVHSGLR-UHFFFAOYSA-O
XLogP1.01
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.28
LogP ≤ 51.01
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-yl)methanethiol?
The IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl)methanethiol (CID 19797248) is (1,1-dimethylpyrrolidin-1-ium-3-yl)methanethiol.
What is the SMILES notation for (1,1-dimethylpyrrolidin-1-ium-3-yl)methanethiol?
The canonical SMILES for (1,1-dimethylpyrrolidin-1-ium-3-yl)methanethiol is C[N+]1(C)CCC(CS)C1.
What is the InChIKey of (1,1-dimethylpyrrolidin-1-ium-3-yl)methanethiol?
The InChIKey is YXSFWTJDVHSGLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H15NS/c1-8(2)4-3-7(5-8)6-9/h7H,3-6H2,1-2H3/p+1.
What are the key properties of (1,1-dimethylpyrrolidin-1-ium-3-yl)methanethiol?
(1,1-dimethylpyrrolidin-1-ium-3-yl)methanethiol has a molecular weight of 146.28 g/mol, XLogP of 1.01, 1 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-yl)methanethiol is sourced from PubChem (CID 19797248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).