sodium (1-cyanocyclopentyl)methanesulfinate

C7H10NNaO2S — CID 165454382

IUPACsodium (1-cyanocyclopentyl)methanesulfinate
SMILESN#CC1(CS(=O)[O-])CCCC1.[Na+]
InChIInChI=1S/C7H11NO2S.Na/c8-5-7(6-11(9)10)3-1-2-4-7;/h1-4,6H2,(H,9,10);/q;+1/p-1
InChIKeyIOELAJKBFSQPHG-UHFFFAOYSA-M
MW195.22 g/mol
LogP-2.05
Rot. Bonds2

About sodium (1-cyanocyclopentyl)methanesulfinate

sodium (1-cyanocyclopentyl)methanesulfinate (PubChem CID 165454382) has the molecular formula C7H10NNaO2S and a molecular weight of 195.22 g/mol. Its IUPAC name is sodium (1-cyanocyclopentyl)methanesulfinate.

Molecular Properties

Compound Namesodium (1-cyanocyclopentyl)methanesulfinate
PubChem CID165454382
Molecular FormulaC7H10NNaO2S
Molecular Weight195.22 g/mol
Exact Mass195.03
IUPAC Namesodium (1-cyanocyclopentyl)methanesulfinate
SMILESN#CC1(CS(=O)[O-])CCCC1.[Na+]
InChIInChI=1S/C7H11NO2S.Na/c8-5-7(6-11(9)10)3-1-2-4-7;/h1-4,6H2,(H,9,10);/q;+1/p-1
InChIKeyIOELAJKBFSQPHG-UHFFFAOYSA-M
XLogP-2.05
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-2.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium (4-cyanooxan-4-yl)methanesulfinate
CID 165449640
(1-cyanocyclohexyl)methanesulfinyl chloride
CID 165452705
(1-cyanocyclobutyl)methanesulfinyl chloride
CID 165452706
1-ethylcyclopentane-1-carbonitrile
CID 12859571
potassium 2-(1-cyanocyclohexyl)acetate
CID 23672403
(1-cyanocyclobutyl)methanesulfonyl chloride
CID 75480697
1-(trimethylsilylmethyl)cyclopentane-1-carbonitrile
CID 130513551
1-[(1-methylcyclopentyl)methyl]cyclopentane-1-carbonitrile
CID 126983354
1-(2-hydroxyethyl)cycloheptane-1-carbonitrile
CID 130514134
1-[(4-chlorophenyl)methyl]cyclohexane-1-carbonitrile
CID 65377832
1-[(4-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379088
1-[(cyclobutylamino)methyl]cyclopentane-1-carbonitrile
CID 164656544

Frequently Asked Questions

What is the IUPAC name of sodium (1-cyanocyclopentyl)methanesulfinate?
The IUPAC name of sodium (1-cyanocyclopentyl)methanesulfinate (CID 165454382) is sodium (1-cyanocyclopentyl)methanesulfinate.
What is the SMILES notation for sodium (1-cyanocyclopentyl)methanesulfinate?
The canonical SMILES for sodium (1-cyanocyclopentyl)methanesulfinate is N#CC1(CS(=O)[O-])CCCC1.[Na+].
What is the InChIKey of sodium (1-cyanocyclopentyl)methanesulfinate?
The InChIKey is IOELAJKBFSQPHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11NO2S.Na/c8-5-7(6-11(9)10)3-1-2-4-7;/h1-4,6H2,(H,9,10);/q;+1/p-1.
What are the key properties of sodium (1-cyanocyclopentyl)methanesulfinate?
sodium (1-cyanocyclopentyl)methanesulfinate has a molecular weight of 195.22 g/mol, XLogP of -2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1-cyanocyclopentyl)methanesulfinate is sourced from PubChem (CID 165454382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).