1-butyl-1-methylpyrrolidin-1-ium;sulfanide

C9H21NS — CID 118089682

IUPAC1-butyl-1-methylpyrrolidin-1-ium;sulfanide
SMILESCCCC[N+]1(C)CCCC1.[SH-]
InChIInChI=1S/C9H20N.H2S/c1-3-4-7-10(2)8-5-6-9-10;/h3-9H2,1-2H3;1H2/q+1;/p-1
InChIKeyOJANWLBKGUGBDW-UHFFFAOYSA-M
MW175.34 g/mol
LogP1.76
Rot. Bonds3

About 1-butyl-1-methylpyrrolidin-1-ium;sulfanide

1-butyl-1-methylpyrrolidin-1-ium;sulfanide (PubChem CID 118089682) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is 1-butyl-1-methylpyrrolidin-1-ium;sulfanide.

Molecular Properties

Compound Name1-butyl-1-methylpyrrolidin-1-ium;sulfanide
PubChem CID118089682
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC Name1-butyl-1-methylpyrrolidin-1-ium;sulfanide
SMILESCCCC[N+]1(C)CCCC1.[SH-]
InChIInChI=1S/C9H20N.H2S/c1-3-4-7-10(2)8-5-6-9-10;/h3-9H2,1-2H3;1H2/q+1;/p-1
InChIKeyOJANWLBKGUGBDW-UHFFFAOYSA-M
XLogP1.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.34
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium;sulfanide?
The IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium;sulfanide (CID 118089682) is 1-butyl-1-methylpyrrolidin-1-ium;sulfanide.
What is the SMILES notation for 1-butyl-1-methylpyrrolidin-1-ium;sulfanide?
The canonical SMILES for 1-butyl-1-methylpyrrolidin-1-ium;sulfanide is CCCC[N+]1(C)CCCC1.[SH-].
What is the InChIKey of 1-butyl-1-methylpyrrolidin-1-ium;sulfanide?
The InChIKey is OJANWLBKGUGBDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N.H2S/c1-3-4-7-10(2)8-5-6-9-10;/h3-9H2,1-2H3;1H2/q+1;/p-1.
What are the key properties of 1-butyl-1-methylpyrrolidin-1-ium;sulfanide?
1-butyl-1-methylpyrrolidin-1-ium;sulfanide has a molecular weight of 175.34 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methylpyrrolidin-1-ium;sulfanide is sourced from PubChem (CID 118089682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).