piperidin-2-ylmethanesulfinate

C6H12NO2S- — CID 115071136

IUPACpiperidin-2-ylmethanesulfinate
SMILESO=S([O-])CC1CCCCN1
InChIInChI=1S/C6H13NO2S/c8-10(9)5-6-3-1-2-4-7-6/h6-7H,1-5H2,(H,8,9)/p-1
InChIKeyZWVCQKBNUBZRQP-UHFFFAOYSA-M
MW162.23 g/mol
LogP0.01
Rot. Bonds2

About piperidin-2-ylmethanesulfinate

piperidin-2-ylmethanesulfinate (PubChem CID 115071136) has the molecular formula C6H12NO2S- and a molecular weight of 162.23 g/mol. Its IUPAC name is piperidin-2-ylmethanesulfinate.

Molecular Properties

Compound Namepiperidin-2-ylmethanesulfinate
PubChem CID115071136
Molecular FormulaC6H12NO2S-
Molecular Weight162.23 g/mol
Exact Mass162.06
IUPAC Namepiperidin-2-ylmethanesulfinate
SMILESO=S([O-])CC1CCCCN1
InChIInChI=1S/C6H13NO2S/c8-10(9)5-6-3-1-2-4-7-6/h6-7H,1-5H2,(H,8,9)/p-1
InChIKeyZWVCQKBNUBZRQP-UHFFFAOYSA-M
XLogP0.01
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Piperidine-4-sulfonic acid
CID 4838
2-(Cyclohexylazaniumyl)ethanesulfonate
CID 3852474
Piperidin-2-ylmethanesulfonamide
CID 61545411
Piperidine-3-sulfonamide
CID 24703810
Piperidine-3-sulfonic Acid
CID 429325
(S)-Piperidine-3-sulfonamide
CID 28202542
rel-(3R)-piperidine-3-sulfonamide
CID 28202540
(Piperidin-2-yl)methanesulfonamide hydrochloride
CID 134691036
3-(Cyclohexylazaniumyl)propane-1-sulfonate
CID 12546061
Sodium 3-(cyclohexylamino)propane-1-sulfonate
CID 23666801
Piperidine-4-sulfonyl fluoride
CID 87150313
Ethanesulfonic acid, 2-(cyclohexylamino)-, sodium salt (1:1)
CID 23666805

Frequently Asked Questions

What is the IUPAC name of piperidin-2-ylmethanesulfinate?
The IUPAC name of piperidin-2-ylmethanesulfinate (CID 115071136) is piperidin-2-ylmethanesulfinate.
What is the SMILES notation for piperidin-2-ylmethanesulfinate?
The canonical SMILES for piperidin-2-ylmethanesulfinate is O=S([O-])CC1CCCCN1.
What is the InChIKey of piperidin-2-ylmethanesulfinate?
The InChIKey is ZWVCQKBNUBZRQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO2S/c8-10(9)5-6-3-1-2-4-7-6/h6-7H,1-5H2,(H,8,9)/p-1.
What are the key properties of piperidin-2-ylmethanesulfinate?
piperidin-2-ylmethanesulfinate has a molecular weight of 162.23 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-2-ylmethanesulfinate is sourced from PubChem (CID 115071136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).