4-(diethylcarbamoylsulfinyl)butanoic acid

C9H17NO4S — CID 163386148

IUPAC4-(diethylcarbamoylsulfinyl)butanoic acid
SMILESCCN(CC)C(=O)S(=O)CCCC(=O)O
InChIInChI=1S/C9H17NO4S/c1-3-10(4-2)9(13)15(14)7-5-6-8(11)12/h3-7H2,1-2H3,(H,11,12)
InChIKeyBERZVYFRIYYROD-UHFFFAOYSA-N
MW235.30 g/mol
LogP1.06
Rot. Bonds6

About 4-(diethylcarbamoylsulfinyl)butanoic acid

4-(diethylcarbamoylsulfinyl)butanoic acid (PubChem CID 163386148) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 4-(diethylcarbamoylsulfinyl)butanoic acid.

Molecular Properties

Compound Name4-(diethylcarbamoylsulfinyl)butanoic acid
PubChem CID163386148
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name4-(diethylcarbamoylsulfinyl)butanoic acid
SMILESCCN(CC)C(=O)S(=O)CCCC(=O)O
InChIInChI=1S/C9H17NO4S/c1-3-10(4-2)9(13)15(14)7-5-6-8(11)12/h3-7H2,1-2H3,(H,11,12)
InChIKeyBERZVYFRIYYROD-UHFFFAOYSA-N
XLogP1.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

12-(diethylamino)-12-oxododecanoic acid
CID 19794003
4-(diethylcarbamoylamino)butanoic acid
CID 28511499
4-(2-methylbutylsulfinyl)butanoic acid
CID 107753321
1-benzylsulfinyl-N,N-diethylformamide
CID 57071147
4-[[1-(diethylamino)-1-oxopropan-2-yl]amino]butanoic acid
CID 43473350
6-[(2-amino-2-oxoethyl)-ethylamino]-6-oxohexanoic acid
CID 103101524
2-[[4-(diethylamino)-4-oxobutyl]amino]acetic acid
CID 43465984
3-[(5-amino-5-oxopentyl)carbamoyl-ethylamino]propanoic acid
CID 106238668
6-[ethyl(2-ethylbutyl)amino]-6-oxohexanoic acid
CID 43588237
7-[[ethyl(2-hydroxyethyl)carbamoyl]amino]heptanoic acid
CID 61207638
5-[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]pentanoic acid
CID 103103549
CID 159436476
CID 159436476

Frequently Asked Questions

What is the IUPAC name of 4-(diethylcarbamoylsulfinyl)butanoic acid?
The IUPAC name of 4-(diethylcarbamoylsulfinyl)butanoic acid (CID 163386148) is 4-(diethylcarbamoylsulfinyl)butanoic acid.
What is the SMILES notation for 4-(diethylcarbamoylsulfinyl)butanoic acid?
The canonical SMILES for 4-(diethylcarbamoylsulfinyl)butanoic acid is CCN(CC)C(=O)S(=O)CCCC(=O)O.
What is the InChIKey of 4-(diethylcarbamoylsulfinyl)butanoic acid?
The InChIKey is BERZVYFRIYYROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-3-10(4-2)9(13)15(14)7-5-6-8(11)12/h3-7H2,1-2H3,(H,11,12).
What are the key properties of 4-(diethylcarbamoylsulfinyl)butanoic acid?
4-(diethylcarbamoylsulfinyl)butanoic acid has a molecular weight of 235.30 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylcarbamoylsulfinyl)butanoic acid is sourced from PubChem (CID 163386148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).