tert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate

C12H15BrFNO3S — CID 165397471

IUPACtert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)c1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO3S/c1-12(2,3)18-11(16)15-19(4,17)10-7-8(13)5-6-9(10)14/h5-7H,1-4H3
InChIKeyASTDCLDRYMRKGK-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.98
Rot. Bonds1

About tert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 165397471) has the molecular formula C12H15BrFNO3S and a molecular weight of 352.23 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID165397471
Molecular FormulaC12H15BrFNO3S
Molecular Weight352.23 g/mol
Exact Mass350.99
IUPAC Nametert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)c1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO3S/c1-12(2,3)18-11(16)15-19(4,17)10-7-8(13)5-6-9(10)14/h5-7H,1-4H3
InChIKeyASTDCLDRYMRKGK-UHFFFAOYSA-N
XLogP3.98
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate (CID 165397471) is tert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate is CC(C)(C)OC(=O)N=S(C)(=O)c1cc(Br)ccc1F.
What is the InChIKey of tert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is ASTDCLDRYMRKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3S/c1-12(2,3)18-11(16)15-19(4,17)10-7-8(13)5-6-9(10)14/h5-7H,1-4H3.
What are the key properties of tert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 352.23 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 165397471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).