tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate

C14H19NO2S — CID 129155247

IUPACtert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(CS)cc2C1
InChIInChI=1S/C14H19NO2S/c1-14(2,3)17-13(16)15-7-11-5-4-10(9-18)6-12(11)8-15/h4-6,18H,7-9H2,1-3H3
InChIKeyPIOQDJFNGGETQK-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.37
Rot. Bonds1

About tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 129155247) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID129155247
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Nametert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(CS)cc2C1
InChIInChI=1S/C14H19NO2S/c1-14(2,3)17-13(16)15-7-11-5-4-10(9-18)6-12(11)8-15/h4-6,18H,7-9H2,1-3H3
InChIKeyPIOQDJFNGGETQK-UHFFFAOYSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 24766823
tert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 107255096
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
CID 153377731
CID 153377731
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 130845519
tert-butyl 5-[(thiolan-3-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 102613535
tert-butyl 7-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 131866266
tert-butyl 5-(N'-hydroxycarbamimidoyl)-1,3-dihydroisoindole-2-carboxylate
CID 86661808
tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid
CID 166000332
tert-butyl 5-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 170948058
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate (CID 129155247) is tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(CS)cc2C1.
What is the InChIKey of tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is PIOQDJFNGGETQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-14(2,3)17-13(16)15-7-11-5-4-10(9-18)6-12(11)8-15/h4-6,18H,7-9H2,1-3H3.
What are the key properties of tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 265.38 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 129155247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).