2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride

C13H12ClNO3S — CID 14297354

IUPAC2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
SMILESCSCCC(C(=O)Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12ClNO3S/c1-19-7-6-10(11(14)16)15-12(17)8-4-2-3-5-9(8)13(15)18/h2-5,10H,6-7H2,1H3
InChIKeyXKWBIBFHTFFEIJ-UHFFFAOYSA-N
MW297.76 g/mol
LogP2.17
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride

2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride (PubChem CID 14297354) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
PubChem CID14297354
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
SMILESCSCCC(C(=O)Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12ClNO3S/c1-19-7-6-10(11(14)16)15-12(17)8-4-2-3-5-9(8)13(15)18/h2-5,10H,6-7H2,1H3
InChIKeyXKWBIBFHTFFEIJ-UHFFFAOYSA-N
XLogP2.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-5-oxohexanoyl chloride
CID 22959420
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666838
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666840
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide
CID 26734028
(2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2380507
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(1S)-1-phenylethyl]butanamide
CID 7945542
(3,3-dimethyl-2-oxobutyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2441587
2-(1,3-dioxoisoindol-2-yl)-N-(5-hydroxypentyl)-4-methylsulfanylbutanamide
CID 110839282
3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-2,2-dimethylpropanoic acid
CID 167873604
(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7914320

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride (CID 14297354) is 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride is CSCCC(C(=O)Cl)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride?
The InChIKey is XKWBIBFHTFFEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-19-7-6-10(11(14)16)15-12(17)8-4-2-3-5-9(8)13(15)18/h2-5,10H,6-7H2,1H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride?
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride has a molecular weight of 297.76 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride is sourced from PubChem (CID 14297354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).