1,1,4-trimethyl-5-propylpyrrolidin-1-ium-3-thiol

C10H22NS+ — CID 91418635

IUPAC1,1,4-trimethyl-5-propylpyrrolidin-1-ium-3-thiol
SMILESCCCC1C(C)C(S)C[N+]1(C)C
InChIInChI=1S/C10H21NS/c1-5-6-9-8(2)10(12)7-11(9,3)4/h8-10H,5-7H2,1-4H3/p+1
InChIKeyARKWIRDCUBVDQN-UHFFFAOYSA-O
MW188.36 g/mol
LogP2.18
Rot. Bonds2

About 1,1,4-trimethyl-5-propylpyrrolidin-1-ium-3-thiol

1,1,4-trimethyl-5-propylpyrrolidin-1-ium-3-thiol (PubChem CID 91418635) has the molecular formula C10H22NS+ and a molecular weight of 188.36 g/mol. Its IUPAC name is 1,1,4-trimethyl-5-propylpyrrolidin-1-ium-3-thiol.

Molecular Properties

Compound Name1,1,4-trimethyl-5-propylpyrrolidin-1-ium-3-thiol
PubChem CID91418635
Molecular FormulaC10H22NS+
Molecular Weight188.36 g/mol
Exact Mass188.15
IUPAC Name1,1,4-trimethyl-5-propylpyrrolidin-1-ium-3-thiol
SMILESCCCC1C(C)C(S)C[N+]1(C)C
InChIInChI=1S/C10H21NS/c1-5-6-9-8(2)10(12)7-11(9,3)4/h8-10H,5-7H2,1-4H3/p+1
InChIKeyARKWIRDCUBVDQN-UHFFFAOYSA-O
XLogP2.18
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.36
LogP ≤ 52.18
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 1,1,4-trimethyl-5-propylpyrrolidin-1-ium-3-thiol?
The IUPAC name of 1,1,4-trimethyl-5-propylpyrrolidin-1-ium-3-thiol (CID 91418635) is 1,1,4-trimethyl-5-propylpyrrolidin-1-ium-3-thiol.
What is the SMILES notation for 1,1,4-trimethyl-5-propylpyrrolidin-1-ium-3-thiol?
The canonical SMILES for 1,1,4-trimethyl-5-propylpyrrolidin-1-ium-3-thiol is CCCC1C(C)C(S)C[N+]1(C)C.
What is the InChIKey of 1,1,4-trimethyl-5-propylpyrrolidin-1-ium-3-thiol?
The InChIKey is ARKWIRDCUBVDQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H21NS/c1-5-6-9-8(2)10(12)7-11(9,3)4/h8-10H,5-7H2,1-4H3/p+1.
What are the key properties of 1,1,4-trimethyl-5-propylpyrrolidin-1-ium-3-thiol?
1,1,4-trimethyl-5-propylpyrrolidin-1-ium-3-thiol has a molecular weight of 188.36 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trimethyl-5-propylpyrrolidin-1-ium-3-thiol is sourced from PubChem (CID 91418635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).