azepane-4-sulfinate

C6H12NO2S- — CID 115070339

IUPACazepane-4-sulfinate
SMILESO=S([O-])C1CCCNCC1
InChIInChI=1S/C6H13NO2S/c8-10(9)6-2-1-4-7-5-3-6/h6-7H,1-5H2,(H,8,9)/p-1
InChIKeyUKJPKJBIGZRHFU-UHFFFAOYSA-M
MW162.23 g/mol
LogP0.01
Rot. Bonds1

About azepane-4-sulfinate

azepane-4-sulfinate (PubChem CID 115070339) has the molecular formula C6H12NO2S- and a molecular weight of 162.23 g/mol. Its IUPAC name is azepane-4-sulfinate.

Molecular Properties

Compound Nameazepane-4-sulfinate
PubChem CID115070339
Molecular FormulaC6H12NO2S-
Molecular Weight162.23 g/mol
Exact Mass162.06
IUPAC Nameazepane-4-sulfinate
SMILESO=S([O-])C1CCCNCC1
InChIInChI=1S/C6H13NO2S/c8-10(9)6-2-1-4-7-5-3-6/h6-7H,1-5H2,(H,8,9)/p-1
InChIKeyUKJPKJBIGZRHFU-UHFFFAOYSA-M
XLogP0.01
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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

cyclodecanesulfinate
CID 66648160
CID 89392401
CID 89392401
4-chloroazepane
CID 21287479
azepan-4-amine;dihydrochloride
CID 118989390
piperidin-4-amine;piperidine
CID 172695620
4-iodoazepane
CID 134312732
1-cyclohexylsulfinylpiperazine
CID 83705064
N-[(4R)-azepan-4-yl]-2-methylpropane-2-sulfinamide
CID 155408726
3-piperidin-3-ylpropane-1-sulfinate
CID 139343735
4-(methylsulfinylmethyl)piperidine
CID 84651292
(4S)-azepane-4-carboxylic acid
CID 59261053
4-(methylsulfonylmethyl)azepane
CID 170910432

Frequently Asked Questions

What is the IUPAC name of azepane-4-sulfinate?
The IUPAC name of azepane-4-sulfinate (CID 115070339) is azepane-4-sulfinate.
What is the SMILES notation for azepane-4-sulfinate?
The canonical SMILES for azepane-4-sulfinate is O=S([O-])C1CCCNCC1.
What is the InChIKey of azepane-4-sulfinate?
The InChIKey is UKJPKJBIGZRHFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO2S/c8-10(9)6-2-1-4-7-5-3-6/h6-7H,1-5H2,(H,8,9)/p-1.
What are the key properties of azepane-4-sulfinate?
azepane-4-sulfinate has a molecular weight of 162.23 g/mol, XLogP of 0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepane-4-sulfinate is sourced from PubChem (CID 115070339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).