(3-methylpyrrolidin-1-ium-3-yl) 3-sulfanylpropanoate

C8H16NO2S+ — CID 168758015

IUPAC(3-methylpyrrolidin-1-ium-3-yl) 3-sulfanylpropanoate
SMILESCC1(OC(=O)CCS)CC[NH2+]C1
InChIInChI=1S/C8H15NO2S/c1-8(3-4-9-6-8)11-7(10)2-5-12/h9,12H,2-6H2,1H3/p+1
InChIKeyVVPKFPSZNPWGMH-UHFFFAOYSA-O
MW190.29 g/mol
LogP-0.42
Rot. Bonds3

About (3-methylpyrrolidin-1-ium-3-yl) 3-sulfanylpropanoate

(3-methylpyrrolidin-1-ium-3-yl) 3-sulfanylpropanoate (PubChem CID 168758015) has the molecular formula C8H16NO2S+ and a molecular weight of 190.29 g/mol. Its IUPAC name is (3-methylpyrrolidin-1-ium-3-yl) 3-sulfanylpropanoate.

Molecular Properties

Compound Name(3-methylpyrrolidin-1-ium-3-yl) 3-sulfanylpropanoate
PubChem CID168758015
Molecular FormulaC8H16NO2S+
Molecular Weight190.29 g/mol
Exact Mass190.09
IUPAC Name(3-methylpyrrolidin-1-ium-3-yl) 3-sulfanylpropanoate
SMILESCC1(OC(=O)CCS)CC[NH2+]C1
InChIInChI=1S/C8H15NO2S/c1-8(3-4-9-6-8)11-7(10)2-5-12/h9,12H,2-6H2,1H3/p+1
InChIKeyVVPKFPSZNPWGMH-UHFFFAOYSA-O
XLogP-0.42
TPSA42.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 5-0.42
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

(1,4-dimethylpiperidin-1-ium-4-yl) 3-sulfanylpropanoate
CID 168758022
[4-(4-methylphenyl)piperidin-1-ium-4-yl] 3-sulfanylpropanoate
CID 168757987
[1-methyl-4-[2-(3-sulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-sulfanylpropanoate
CID 59440725
(1-methylcyclohexyl) 3-iodopropanoate
CID 134285867
1-O-methyl 4-O-(1-methylcyclopentyl) butanedioate
CID 177097528
ethyl 3-sulfanylpropanoate
CID 21625
propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate
CID 88805997
CID 102455717
CID 102455717
3-[3-(1-methylcyclopentyl)oxy-3-oxopropyl]sulfanylpropanoic acid
CID 69279413
(3-methylpiperidin-1-ium-3-yl) 2,3,5-triiodobenzoate
CID 154609398
2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate
CID 155650708
[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-methylpropanoate
CID 147929814

Frequently Asked Questions

What is the IUPAC name of (3-methylpyrrolidin-1-ium-3-yl) 3-sulfanylpropanoate?
The IUPAC name of (3-methylpyrrolidin-1-ium-3-yl) 3-sulfanylpropanoate (CID 168758015) is (3-methylpyrrolidin-1-ium-3-yl) 3-sulfanylpropanoate.
What is the SMILES notation for (3-methylpyrrolidin-1-ium-3-yl) 3-sulfanylpropanoate?
The canonical SMILES for (3-methylpyrrolidin-1-ium-3-yl) 3-sulfanylpropanoate is CC1(OC(=O)CCS)CC[NH2+]C1.
What is the InChIKey of (3-methylpyrrolidin-1-ium-3-yl) 3-sulfanylpropanoate?
The InChIKey is VVPKFPSZNPWGMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15NO2S/c1-8(3-4-9-6-8)11-7(10)2-5-12/h9,12H,2-6H2,1H3/p+1.
What are the key properties of (3-methylpyrrolidin-1-ium-3-yl) 3-sulfanylpropanoate?
(3-methylpyrrolidin-1-ium-3-yl) 3-sulfanylpropanoate has a molecular weight of 190.29 g/mol, XLogP of -0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpyrrolidin-1-ium-3-yl) 3-sulfanylpropanoate is sourced from PubChem (CID 168758015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).