tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate

C12H16BrNO2S — CID 167736245

IUPACtert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate
SMILESCSc1ccc(NC(=O)OC(C)(C)C)c(Br)c1
InChIInChI=1S/C12H16BrNO2S/c1-12(2,3)16-11(15)14-10-6-5-8(17-4)7-9(10)13/h5-7H,1-4H3,(H,14,15)
InChIKeyDPOKLCVJCVICCM-UHFFFAOYSA-N
MW318.24 g/mol
LogP4.52
Rot. Bonds2

About tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate

tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate (PubChem CID 167736245) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate
PubChem CID167736245
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Nametert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate
SMILESCSc1ccc(NC(=O)OC(C)(C)C)c(Br)c1
InChIInChI=1S/C12H16BrNO2S/c1-12(2,3)16-11(15)14-10-6-5-8(17-4)7-9(10)13/h5-7H,1-4H3,(H,14,15)
InChIKeyDPOKLCVJCVICCM-UHFFFAOYSA-N
XLogP4.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate?
The IUPAC name of tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate (CID 167736245) is tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate is CSc1ccc(NC(=O)OC(C)(C)C)c(Br)c1.
What is the InChIKey of tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate?
The InChIKey is DPOKLCVJCVICCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-12(2,3)16-11(15)14-10-6-5-8(17-4)7-9(10)13/h5-7H,1-4H3,(H,14,15).
What are the key properties of tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate?
tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate has a molecular weight of 318.24 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 167736245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).