(3-methoxypyrrolidin-3-yl)methanesulfinic acid

C6H13NO3S — CID 115015447

IUPAC(3-methoxypyrrolidin-3-yl)methanesulfinic acid
SMILESCOC1(CS(=O)O)CCNC1
InChIInChI=1S/C6H13NO3S/c1-10-6(5-11(8)9)2-3-7-4-6/h7H,2-5H2,1H3,(H,8,9)
InChIKeyROTSAWMFJKGOAY-UHFFFAOYSA-N
MW179.24 g/mol
LogP-0.41
Rot. Bonds3

About (3-methoxypyrrolidin-3-yl)methanesulfinic acid

(3-methoxypyrrolidin-3-yl)methanesulfinic acid (PubChem CID 115015447) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is (3-methoxypyrrolidin-3-yl)methanesulfinic acid.

Molecular Properties

Compound Name(3-methoxypyrrolidin-3-yl)methanesulfinic acid
PubChem CID115015447
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name(3-methoxypyrrolidin-3-yl)methanesulfinic acid
SMILESCOC1(CS(=O)O)CCNC1
InChIInChI=1S/C6H13NO3S/c1-10-6(5-11(8)9)2-3-7-4-6/h7H,2-5H2,1H3,(H,8,9)
InChIKeyROTSAWMFJKGOAY-UHFFFAOYSA-N
XLogP-0.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methoxypyrrolidin-3-yl)methanesulfinic acid?
The IUPAC name of (3-methoxypyrrolidin-3-yl)methanesulfinic acid (CID 115015447) is (3-methoxypyrrolidin-3-yl)methanesulfinic acid.
What is the SMILES notation for (3-methoxypyrrolidin-3-yl)methanesulfinic acid?
The canonical SMILES for (3-methoxypyrrolidin-3-yl)methanesulfinic acid is COC1(CS(=O)O)CCNC1.
What is the InChIKey of (3-methoxypyrrolidin-3-yl)methanesulfinic acid?
The InChIKey is ROTSAWMFJKGOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-10-6(5-11(8)9)2-3-7-4-6/h7H,2-5H2,1H3,(H,8,9).
What are the key properties of (3-methoxypyrrolidin-3-yl)methanesulfinic acid?
(3-methoxypyrrolidin-3-yl)methanesulfinic acid has a molecular weight of 179.24 g/mol, XLogP of -0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxypyrrolidin-3-yl)methanesulfinic acid is sourced from PubChem (CID 115015447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).