S-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl] ethanethioate

C10H20NOS+ — CID 46909497

IUPACS-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl] ethanethioate
SMILESCC(=O)SCC1CC[N+](C)(C)CC1
InChIInChI=1S/C10H20NOS/c1-9(12)13-8-10-4-6-11(2,3)7-5-10/h10H,4-8H2,1-3H3/q+1
InChIKeyDRQREGSOYOWLBB-UHFFFAOYSA-N
MW202.34 g/mol
LogP1.75
Rot. Bonds2

About S-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl] ethanethioate

S-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl] ethanethioate (PubChem CID 46909497) has the molecular formula C10H20NOS+ and a molecular weight of 202.34 g/mol. Its IUPAC name is S-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl] ethanethioate
PubChem CID46909497
Molecular FormulaC10H20NOS+
Molecular Weight202.34 g/mol
Exact Mass202.13
IUPAC NameS-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl] ethanethioate
SMILESCC(=O)SCC1CC[N+](C)(C)CC1
InChIInChI=1S/C10H20NOS/c1-9(12)13-8-10-4-6-11(2,3)7-5-10/h10H,4-8H2,1-3H3/q+1
InChIKeyDRQREGSOYOWLBB-UHFFFAOYSA-N
XLogP1.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl] ethanethioate?
The IUPAC name of S-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl] ethanethioate (CID 46909497) is S-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl] ethanethioate.
What is the SMILES notation for S-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl] ethanethioate?
The canonical SMILES for S-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl] ethanethioate is CC(=O)SCC1CC[N+](C)(C)CC1.
What is the InChIKey of S-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl] ethanethioate?
The InChIKey is DRQREGSOYOWLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NOS/c1-9(12)13-8-10-4-6-11(2,3)7-5-10/h10H,4-8H2,1-3H3/q+1.
What are the key properties of S-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl] ethanethioate?
S-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl] ethanethioate has a molecular weight of 202.34 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl] ethanethioate is sourced from PubChem (CID 46909497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).