1-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-methylpropane-2-thiol

C15H32NS+ — CID 123668659

IUPAC1-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-methylpropane-2-thiol
SMILESCC(C)(C)CC1C[N+](C)(C)CC1CC(C)(C)S
InChIInChI=1S/C15H31NS/c1-14(2,3)8-12-10-16(6,7)11-13(12)9-15(4,5)17/h12-13H,8-11H2,1-7H3/p+1
InChIKeyAKVLSQQONJGQJS-UHFFFAOYSA-O
MW258.49 g/mol
LogP3.84
Rot. Bonds3

About 1-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-methylpropane-2-thiol

1-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-methylpropane-2-thiol (PubChem CID 123668659) has the molecular formula C15H32NS+ and a molecular weight of 258.49 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-methylpropane-2-thiol.

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-methylpropane-2-thiol
PubChem CID123668659
Molecular FormulaC15H32NS+
Molecular Weight258.49 g/mol
Exact Mass258.22
IUPAC Name1-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-methylpropane-2-thiol
SMILESCC(C)(C)CC1C[N+](C)(C)CC1CC(C)(C)S
InChIInChI=1S/C15H31NS/c1-14(2,3)8-12-10-16(6,7)11-13(12)9-15(4,5)17/h12-13H,8-11H2,1-7H3/p+1
InChIKeyAKVLSQQONJGQJS-UHFFFAOYSA-O
XLogP3.84
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.49
LogP ≤ 53.84
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-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-methylpropane-2-thiol?
The IUPAC name of 1-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-methylpropane-2-thiol (CID 123668659) is 1-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-methylpropane-2-thiol.
What is the SMILES notation for 1-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-methylpropane-2-thiol?
The canonical SMILES for 1-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-methylpropane-2-thiol is CC(C)(C)CC1C[N+](C)(C)CC1CC(C)(C)S.
What is the InChIKey of 1-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-methylpropane-2-thiol?
The InChIKey is AKVLSQQONJGQJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H31NS/c1-14(2,3)8-12-10-16(6,7)11-13(12)9-15(4,5)17/h12-13H,8-11H2,1-7H3/p+1.
What are the key properties of 1-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-methylpropane-2-thiol?
1-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-methylpropane-2-thiol has a molecular weight of 258.49 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-methylpropane-2-thiol is sourced from PubChem (CID 123668659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).