methyl N-(4-phenacylsulfanylphenyl)carbamate

C16H15NO3S — CID 854467

IUPACmethyl N-(4-phenacylsulfanylphenyl)carbamate
SMILESCOC(=O)Nc1ccc(SCC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15NO3S/c1-20-16(19)17-13-7-9-14(10-8-13)21-11-15(18)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,17,19)
InChIKeyZXOCDFHDUXLNFD-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.84
Rot. Bonds5

About methyl N-(4-phenacylsulfanylphenyl)carbamate

methyl N-(4-phenacylsulfanylphenyl)carbamate (PubChem CID 854467) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl N-(4-phenacylsulfanylphenyl)carbamate.

Molecular Properties

Compound Namemethyl N-(4-phenacylsulfanylphenyl)carbamate
PubChem CID854467
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Namemethyl N-(4-phenacylsulfanylphenyl)carbamate
SMILESCOC(=O)Nc1ccc(SCC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15NO3S/c1-20-16(19)17-13-7-9-14(10-8-13)21-11-15(18)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,17,19)
InChIKeyZXOCDFHDUXLNFD-UHFFFAOYSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-(4-phenacylsulfanylphenyl)carbamate?
The IUPAC name of methyl N-(4-phenacylsulfanylphenyl)carbamate (CID 854467) is methyl N-(4-phenacylsulfanylphenyl)carbamate.
What is the SMILES notation for methyl N-(4-phenacylsulfanylphenyl)carbamate?
The canonical SMILES for methyl N-(4-phenacylsulfanylphenyl)carbamate is COC(=O)Nc1ccc(SCC(=O)c2ccccc2)cc1.
What is the InChIKey of methyl N-(4-phenacylsulfanylphenyl)carbamate?
The InChIKey is ZXOCDFHDUXLNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-20-16(19)17-13-7-9-14(10-8-13)21-11-15(18)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,17,19).
What are the key properties of methyl N-(4-phenacylsulfanylphenyl)carbamate?
methyl N-(4-phenacylsulfanylphenyl)carbamate has a molecular weight of 301.37 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-phenacylsulfanylphenyl)carbamate is sourced from PubChem (CID 854467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).