(2-formylpiperidin-1-yl)methanesulfinate

C7H12NO3S- — CID 175290577

IUPAC(2-formylpiperidin-1-yl)methanesulfinate
SMILESO=CC1CCCCN1CS(=O)[O-]
InChIInChI=1S/C7H13NO3S/c9-5-7-3-1-2-4-8(7)6-12(10)11/h5,7H,1-4,6H2,(H,10,11)/p-1
InChIKeyOJKCQASPPJROCB-UHFFFAOYSA-M
MW190.24 g/mol
LogP-0.12
Rot. Bonds3

About (2-formylpiperidin-1-yl)methanesulfinate

(2-formylpiperidin-1-yl)methanesulfinate (PubChem CID 175290577) has the molecular formula C7H12NO3S- and a molecular weight of 190.24 g/mol. Its IUPAC name is (2-formylpiperidin-1-yl)methanesulfinate.

Molecular Properties

Compound Name(2-formylpiperidin-1-yl)methanesulfinate
PubChem CID175290577
Molecular FormulaC7H12NO3S-
Molecular Weight190.24 g/mol
Exact Mass190.05
IUPAC Name(2-formylpiperidin-1-yl)methanesulfinate
SMILESO=CC1CCCCN1CS(=O)[O-]
InChIInChI=1S/C7H13NO3S/c9-5-7-3-1-2-4-8(7)6-12(10)11/h5,7H,1-4,6H2,(H,10,11)/p-1
InChIKeyOJKCQASPPJROCB-UHFFFAOYSA-M
XLogP-0.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-formylpiperidin-1-yl)methanesulfinate?
The IUPAC name of (2-formylpiperidin-1-yl)methanesulfinate (CID 175290577) is (2-formylpiperidin-1-yl)methanesulfinate.
What is the SMILES notation for (2-formylpiperidin-1-yl)methanesulfinate?
The canonical SMILES for (2-formylpiperidin-1-yl)methanesulfinate is O=CC1CCCCN1CS(=O)[O-].
What is the InChIKey of (2-formylpiperidin-1-yl)methanesulfinate?
The InChIKey is OJKCQASPPJROCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO3S/c9-5-7-3-1-2-4-8(7)6-12(10)11/h5,7H,1-4,6H2,(H,10,11)/p-1.
What are the key properties of (2-formylpiperidin-1-yl)methanesulfinate?
(2-formylpiperidin-1-yl)methanesulfinate has a molecular weight of 190.24 g/mol, XLogP of -0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylpiperidin-1-yl)methanesulfinate is sourced from PubChem (CID 175290577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).