acetic acid;1-methylpyrrolidine-3-thiol

C7H15NO2S — CID 88601172

IUPACacetic acid;1-methylpyrrolidine-3-thiol
SMILESCC(=O)O.CN1CCC(S)C1
InChIInChI=1S/C5H11NS.C2H4O2/c1-6-3-2-5(7)4-6;1-2(3)4/h5,7H,2-4H2,1H3;1H3,(H,3,4)
InChIKeyCINKXALKERODQJ-UHFFFAOYSA-N
MW177.27 g/mol
LogP0.71
Rot. Bonds

About acetic acid;1-methylpyrrolidine-3-thiol

acetic acid;1-methylpyrrolidine-3-thiol (PubChem CID 88601172) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is acetic acid;1-methylpyrrolidine-3-thiol.

Molecular Properties

Compound Nameacetic acid;1-methylpyrrolidine-3-thiol
PubChem CID88601172
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Nameacetic acid;1-methylpyrrolidine-3-thiol
SMILESCC(=O)O.CN1CCC(S)C1
InChIInChI=1S/C5H11NS.C2H4O2/c1-6-3-2-5(7)4-6;1-2(3)4/h5,7H,2-4H2,1H3;1H3,(H,3,4)
InChIKeyCINKXALKERODQJ-UHFFFAOYSA-N
XLogP0.71
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-methylpyrrolidine-3-thiol
CID 155717252
(1,3-dimethylpiperidin-4-yl) acetate
CID 20696711
1-(4-sulfanylpiperidin-1-yl)ethanone
CID 91167607
2-(1-methylpyrrolidin-3-yl)acetic acid
CID 19362950
(Z)-3-(1-methylpyrrolidin-3-yl)prop-2-enoic acid
CID 117266106
3-fluoro-1-methylpiperidine-4-carboxylic acid
CID 83854511
1-methylpyrrolidin-3-amine;sulfanol
CID 143564913
3-sulfanylpiperidine-1-carboxylic acid
CID 91332404
1-(1-methylpiperidin-4-yl)ethanone;hydrochloride
CID 86346241
1-methylpiperidine-4-carboxylic acid;hydrate
CID 69434793
2-(4-fluoro-1-methylpiperidin-3-yl)acetic acid
CID 84766894
1-(1-methylpiperidin-3-yl)-2-sulfanylethanone
CID 116829941

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-methylpyrrolidine-3-thiol?
The IUPAC name of acetic acid;1-methylpyrrolidine-3-thiol (CID 88601172) is acetic acid;1-methylpyrrolidine-3-thiol.
What is the SMILES notation for acetic acid;1-methylpyrrolidine-3-thiol?
The canonical SMILES for acetic acid;1-methylpyrrolidine-3-thiol is CC(=O)O.CN1CCC(S)C1.
What is the InChIKey of acetic acid;1-methylpyrrolidine-3-thiol?
The InChIKey is CINKXALKERODQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS.C2H4O2/c1-6-3-2-5(7)4-6;1-2(3)4/h5,7H,2-4H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-methylpyrrolidine-3-thiol?
acetic acid;1-methylpyrrolidine-3-thiol has a molecular weight of 177.27 g/mol, XLogP of 0.71, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-methylpyrrolidine-3-thiol is sourced from PubChem (CID 88601172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).