tert-butyl 6-butylsulfanyl-3-methylidene-1H-isoindole-2-carboxylate

C18H25NO2S — CID 129257308

IUPACtert-butyl 6-butylsulfanyl-3-methylidene-1H-isoindole-2-carboxylate
SMILESC=C1c2ccc(SCCCC)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO2S/c1-6-7-10-22-15-8-9-16-13(2)19(12-14(16)11-15)17(20)21-18(3,4)5/h8-9,11H,2,6-7,10,12H2,1,3-5H3
InChIKeyWKDUISLCYKFURA-UHFFFAOYSA-N
MW319.47 g/mol
LogP5.30
Rot. Bonds4

About tert-butyl 6-butylsulfanyl-3-methylidene-1H-isoindole-2-carboxylate

tert-butyl 6-butylsulfanyl-3-methylidene-1H-isoindole-2-carboxylate (PubChem CID 129257308) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is tert-butyl 6-butylsulfanyl-3-methylidene-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-butylsulfanyl-3-methylidene-1H-isoindole-2-carboxylate
PubChem CID129257308
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC Nametert-butyl 6-butylsulfanyl-3-methylidene-1H-isoindole-2-carboxylate
SMILESC=C1c2ccc(SCCCC)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO2S/c1-6-7-10-22-15-8-9-16-13(2)19(12-14(16)11-15)17(20)21-18(3,4)5/h8-9,11H,2,6-7,10,12H2,1,3-5H3
InChIKeyWKDUISLCYKFURA-UHFFFAOYSA-N
XLogP5.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.47
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate
CID 129205370
tert-butyl 1-hydroxy-5-(2-methoxyethylsulfanyl)-1,3-dihydroisoindole-2-carboxylate
CID 145332122
tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate
CID 163719423
tert-butyl 3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 167136546
tert-butyl 5-(pentylamino)-2,3-dihydroindole-1-carboxylate
CID 107242303
4-(4-butylsulfanylphenyl)benzoic acid
CID 70387556
1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19879444
bis(6-butylsulfanyl-2,3-dihydro-1,4-benzodioxin-2-yl)methanone
CID 70091343
tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-3-oxo-1H-isoindole-2-carboxylate
CID 118351484
1-butylsulfanyl-4-methylbenzene;ethane
CID 145281456
1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 21085640
tert-butyl 3-acetyl-7-octoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20673214

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-butylsulfanyl-3-methylidene-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl 6-butylsulfanyl-3-methylidene-1H-isoindole-2-carboxylate (CID 129257308) is tert-butyl 6-butylsulfanyl-3-methylidene-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 6-butylsulfanyl-3-methylidene-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 6-butylsulfanyl-3-methylidene-1H-isoindole-2-carboxylate is C=C1c2ccc(SCCCC)cc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-butylsulfanyl-3-methylidene-1H-isoindole-2-carboxylate?
The InChIKey is WKDUISLCYKFURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2S/c1-6-7-10-22-15-8-9-16-13(2)19(12-14(16)11-15)17(20)21-18(3,4)5/h8-9,11H,2,6-7,10,12H2,1,3-5H3.
What are the key properties of tert-butyl 6-butylsulfanyl-3-methylidene-1H-isoindole-2-carboxylate?
tert-butyl 6-butylsulfanyl-3-methylidene-1H-isoindole-2-carboxylate has a molecular weight of 319.47 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-butylsulfanyl-3-methylidene-1H-isoindole-2-carboxylate is sourced from PubChem (CID 129257308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).