4-cyanobutane-1-sulfinic acid

C5H9NO2S — CID 91036742

IUPAC4-cyanobutane-1-sulfinic acid
SMILESN#CCCCCS(=O)O
InChIInChI=1S/C5H9NO2S/c6-4-2-1-3-5-9(7)8/h1-3,5H2,(H,7,8)
InChIKeyYUJZBYUDYHIFES-UHFFFAOYSA-N
MW147.20 g/mol
LogP0.90
Rot. Bonds4

About 4-cyanobutane-1-sulfinic acid

4-cyanobutane-1-sulfinic acid (PubChem CID 91036742) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is 4-cyanobutane-1-sulfinic acid.

Molecular Properties

Compound Name4-cyanobutane-1-sulfinic acid
PubChem CID91036742
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name4-cyanobutane-1-sulfinic acid
SMILESN#CCCCCS(=O)O
InChIInChI=1S/C5H9NO2S/c6-4-2-1-3-5-9(7)8/h1-3,5H2,(H,7,8)
InChIKeyYUJZBYUDYHIFES-UHFFFAOYSA-N
XLogP0.90
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-cyanoethanesulfinic acid;hydride
CID 173453006
5-butylsulfinylpentanenitrile
CID 64691945
henicosanedinitrile
CID 87345062
5-(cyclopentylmethylsulfinyl)pentanenitrile
CID 64698774
8-chlorooctane-1-sulfinic acid
CID 91187177
4-(4-cyanobutylsulfinyl)benzoic acid
CID 54966273
pentadecane-1-sulfinic acid
CID 20739365
4-(2-aminopropylsulfinyl)butanenitrile
CID 81189772
4-(3-amino-2-methylpropyl)sulfinylbutanenitrile
CID 81201564
5-[(3,5-dimethylphenyl)methylsulfinyl]pentanenitrile
CID 79035594
5-(4-propan-2-ylphenyl)sulfinylpentanenitrile
CID 63791236
methyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate
CID 66114462

Frequently Asked Questions

What is the IUPAC name of 4-cyanobutane-1-sulfinic acid?
The IUPAC name of 4-cyanobutane-1-sulfinic acid (CID 91036742) is 4-cyanobutane-1-sulfinic acid.
What is the SMILES notation for 4-cyanobutane-1-sulfinic acid?
The canonical SMILES for 4-cyanobutane-1-sulfinic acid is N#CCCCCS(=O)O.
What is the InChIKey of 4-cyanobutane-1-sulfinic acid?
The InChIKey is YUJZBYUDYHIFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c6-4-2-1-3-5-9(7)8/h1-3,5H2,(H,7,8).
What are the key properties of 4-cyanobutane-1-sulfinic acid?
4-cyanobutane-1-sulfinic acid has a molecular weight of 147.20 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobutane-1-sulfinic acid is sourced from PubChem (CID 91036742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).