tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate

C15H18N2O4S — CID 91757236

IUPACtert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H18N2O4S/c1-15(2,3)21-14(20)16-8-9-22-17-12(18)10-6-4-5-7-11(10)13(17)19/h4-7H,8-9H2,1-3H3,(H,16,20)
InChIKeyUMAYDYJWQGNYHW-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.46
Rot. Bonds4

About tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate

tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate (PubChem CID 91757236) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate
PubChem CID91757236
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Nametert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H18N2O4S/c1-15(2,3)21-14(20)16-8-9-22-17-12(18)10-6-4-5-7-11(10)13(17)19/h4-7H,8-9H2,1-3H3,(H,16,20)
InChIKeyUMAYDYJWQGNYHW-UHFFFAOYSA-N
XLogP2.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate
CID 118908988
N-[3-[2-(1,3-dioxoisoindol-2-yl)sulfanylethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 118958949
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate
CID 90136000
tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate
CID 150385149
tert-butyl N-[2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84557447
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-propylisoindole-1,3-dione
CID 177146096
tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate
CID 170234733
ethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate
CID 130422004
tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920274
2-(1,3-dioxoisoindol-2-yl)sulfanylethyl 2-chloroacetate
CID 88805721
tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]carbamate
CID 10852825
tert-butyl N-[2-[2-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 141182923

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate (CID 91757236) is tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate is CC(C)(C)OC(=O)NCCSN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate?
The InChIKey is UMAYDYJWQGNYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-15(2,3)21-14(20)16-8-9-22-17-12(18)10-6-4-5-7-11(10)13(17)19/h4-7H,8-9H2,1-3H3,(H,16,20).
What are the key properties of tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate?
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate has a molecular weight of 322.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate is sourced from PubChem (CID 91757236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).