butyl 4-amino-2-thionitrosobutanoate

C8H16N2O2S — CID 54491551

IUPACbutyl 4-amino-2-thionitrosobutanoate
SMILESCCCCOC(=O)C(CCN)N=S
InChIInChI=1S/C8H16N2O2S/c1-2-3-6-12-8(11)7(10-13)4-5-9/h7H,2-6,9H2,1H3
InChIKeyXWBWZXOEKBYMJR-UHFFFAOYSA-N
MW204.29 g/mol
LogP0.78
Rot. Bonds7

About butyl 4-amino-2-thionitrosobutanoate

butyl 4-amino-2-thionitrosobutanoate (PubChem CID 54491551) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is butyl 4-amino-2-thionitrosobutanoate.

Molecular Properties

Compound Namebutyl 4-amino-2-thionitrosobutanoate
PubChem CID54491551
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Namebutyl 4-amino-2-thionitrosobutanoate
SMILESCCCCOC(=O)C(CCN)N=S
InChIInChI=1S/C8H16N2O2S/c1-2-3-6-12-8(11)7(10-13)4-5-9/h7H,2-6,9H2,1H3
InChIKeyXWBWZXOEKBYMJR-UHFFFAOYSA-N
XLogP0.78
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2,4-diaminobutanoate
CID 23422860
Boc-1,3-diaminopropane
CID 19350326
Acetyl 2,4-diaminobutanoate
CID 123703454
Methyl (2S)-2,4-diaminobutanoate
CID 55288586
Asparagine butyl ester
CID 13783308
Platinum, dichloro(ethyl 2,4-diaminobutaoate-N,N')-, (SP-4-3-(S))-
CID 153749
Ethyl 2,4-diaminobutanoate
CID 153750
ethyl (2S)-2,4-diaminobutanoate
CID 12988385
butyl (2S)-2,4-diamino-4-oxobutanoate
CID 13783309
Butyl 2-aminobutanoate
CID 20261845
Ethyl 2,4-diaminobutanoate;dihydrochloride
CID 21989257
Butanoic acid, 2-amino-, butyl ester, (2S)-(9CI)
CID 45082291

Frequently Asked Questions

What is the IUPAC name of butyl 4-amino-2-thionitrosobutanoate?
The IUPAC name of butyl 4-amino-2-thionitrosobutanoate (CID 54491551) is butyl 4-amino-2-thionitrosobutanoate.
What is the SMILES notation for butyl 4-amino-2-thionitrosobutanoate?
The canonical SMILES for butyl 4-amino-2-thionitrosobutanoate is CCCCOC(=O)C(CCN)N=S.
What is the InChIKey of butyl 4-amino-2-thionitrosobutanoate?
The InChIKey is XWBWZXOEKBYMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-2-3-6-12-8(11)7(10-13)4-5-9/h7H,2-6,9H2,1H3.
What are the key properties of butyl 4-amino-2-thionitrosobutanoate?
butyl 4-amino-2-thionitrosobutanoate has a molecular weight of 204.29 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-amino-2-thionitrosobutanoate is sourced from PubChem (CID 54491551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).