Basic information
- CAS
50539-70-3- Standard SMILES
CC1(C)Cc2cccc(OC(=O)NCSc3ccc(C(C)(C)C)cc3)c2O1- InChIKey
BPFWPAYVFBBACO-UHFFFAOYSA-N- Molecular formula
- C22H27NO3S
- Average molar mass
- 385.5 g/mol
- Monoisotopic mass
- 385.1711649
Names & identifiers
- Preferred name
- Carbamic acid, ((p-tert-butylphenyl)thio)methyl-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester
- IUPAC
- (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(4-tert-butylphenyl)sulfanylmethyl]carbamate
- English name
- N-[[4-(1,1-Dimethylethyl)phenyl]thio]-N-methylcarbamic acid 2,3-dihydro-2,2-dimethylbenzofuran-7-yl ester
- Molecular formula
- C22H27NO3S
- Molecular weight
- 385.52
Names & synonyms
BRN 140155250539-70-3Carbamic acid, ((p-tert-butylphenyl)thio)methyl-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl esterN-((p-tert-Butylphenyl)sulfenyl)carbofuranDTXSID801985502,2-Dimethyl-2,3-dihydrobenzofuran-7-yl N-(4-tert-butylphenylthio)-N-methylcarbamateRefChem:331723DTXCID401210412,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl {[(4-tert-butylphenyl)sulfanyl]methyl}carbamateN-[[4-(1,1-Dimethylethyl)phenyl]thio]-N-methylcarbamic acid 2,3-dihydro-2,2-dimethylbenzofuran-7-yl esterN-4-tert-Butylphenylsulfenyl carbofuranCarbamic acid, [[4-(1,1-dimethylethyl)phenyl]thio]methyl-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester (9CI)
Database identifiers
- CAS
50539-70-3- PubChem CID
- 39694
- DTXSID
DTXSID80198550- Nikkaji
- J67.540G
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 72.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 508
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…