methylsulfanylmethyl 6-(1,3-dioxoisoindol-2-yl)hexanoate

C16H19NO4S — CID 10829605

IUPACmethylsulfanylmethyl 6-(1,3-dioxoisoindol-2-yl)hexanoate
SMILESCSCOC(=O)CCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO4S/c1-22-11-21-14(18)9-3-2-6-10-17-15(19)12-7-4-5-8-13(12)16(17)20/h4-5,7-8H,2-3,6,9-11H2,1H3
InChIKeyANMVNPGLORXBNV-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.71
Rot. Bonds8

About methylsulfanylmethyl 6-(1,3-dioxoisoindol-2-yl)hexanoate

methylsulfanylmethyl 6-(1,3-dioxoisoindol-2-yl)hexanoate (PubChem CID 10829605) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is methylsulfanylmethyl 6-(1,3-dioxoisoindol-2-yl)hexanoate.

Molecular Properties

Compound Namemethylsulfanylmethyl 6-(1,3-dioxoisoindol-2-yl)hexanoate
PubChem CID10829605
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Namemethylsulfanylmethyl 6-(1,3-dioxoisoindol-2-yl)hexanoate
SMILESCSCOC(=O)CCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO4S/c1-22-11-21-14(18)9-3-2-6-10-17-15(19)12-7-4-5-8-13(12)16(17)20/h4-5,7-8H,2-3,6,9-11H2,1H3
InChIKeyANMVNPGLORXBNV-UHFFFAOYSA-N
XLogP2.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
5-(1,3-dioxoisoindol-2-yl)pentanehydrazide
CID 63572994
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
bis[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]-oxophosphanium
CID 67892806
ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate
CID 170886181
(1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816811
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate
CID 110495074
methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate
CID 19166825

Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethyl 6-(1,3-dioxoisoindol-2-yl)hexanoate?
The IUPAC name of methylsulfanylmethyl 6-(1,3-dioxoisoindol-2-yl)hexanoate (CID 10829605) is methylsulfanylmethyl 6-(1,3-dioxoisoindol-2-yl)hexanoate.
What is the SMILES notation for methylsulfanylmethyl 6-(1,3-dioxoisoindol-2-yl)hexanoate?
The canonical SMILES for methylsulfanylmethyl 6-(1,3-dioxoisoindol-2-yl)hexanoate is CSCOC(=O)CCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methylsulfanylmethyl 6-(1,3-dioxoisoindol-2-yl)hexanoate?
The InChIKey is ANMVNPGLORXBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-22-11-21-14(18)9-3-2-6-10-17-15(19)12-7-4-5-8-13(12)16(17)20/h4-5,7-8H,2-3,6,9-11H2,1H3.
What are the key properties of methylsulfanylmethyl 6-(1,3-dioxoisoindol-2-yl)hexanoate?
methylsulfanylmethyl 6-(1,3-dioxoisoindol-2-yl)hexanoate has a molecular weight of 321.40 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethyl 6-(1,3-dioxoisoindol-2-yl)hexanoate is sourced from PubChem (CID 10829605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).