tert-butyl N-[3-fluoro-2-[(4-methylsulfanylphenyl)methyl]prop-2-enyl]carbamate

C16H22FNO2S — CID 66982837

IUPACtert-butyl N-[3-fluoro-2-[(4-methylsulfanylphenyl)methyl]prop-2-enyl]carbamate
SMILESCSc1ccc(CC(=CF)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H22FNO2S/c1-16(2,3)20-15(19)18-11-13(10-17)9-12-5-7-14(21-4)8-6-12/h5-8,10H,9,11H2,1-4H3,(H,18,19)
InChIKeyLCLDBBOZGLFNDW-UHFFFAOYSA-N
MW311.42 g/mol
LogP4.33
Rot. Bonds5

About tert-butyl N-[3-fluoro-2-[(4-methylsulfanylphenyl)methyl]prop-2-enyl]carbamate

tert-butyl N-[3-fluoro-2-[(4-methylsulfanylphenyl)methyl]prop-2-enyl]carbamate (PubChem CID 66982837) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is tert-butyl N-[3-fluoro-2-[(4-methylsulfanylphenyl)methyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-fluoro-2-[(4-methylsulfanylphenyl)methyl]prop-2-enyl]carbamate
PubChem CID66982837
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Nametert-butyl N-[3-fluoro-2-[(4-methylsulfanylphenyl)methyl]prop-2-enyl]carbamate
SMILESCSc1ccc(CC(=CF)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H22FNO2S/c1-16(2,3)20-15(19)18-11-13(10-17)9-12-5-7-14(21-4)8-6-12/h5-8,10H,9,11H2,1-4H3,(H,18,19)
InChIKeyLCLDBBOZGLFNDW-UHFFFAOYSA-N
XLogP4.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[(3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]carbamate
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N-t-Butoxycarbonyl-(4-fluoro-2-(methylthio)phenyl)methanamine
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-fluoro-2-[(4-methylsulfanylphenyl)methyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-fluoro-2-[(4-methylsulfanylphenyl)methyl]prop-2-enyl]carbamate (CID 66982837) is tert-butyl N-[3-fluoro-2-[(4-methylsulfanylphenyl)methyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-fluoro-2-[(4-methylsulfanylphenyl)methyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-fluoro-2-[(4-methylsulfanylphenyl)methyl]prop-2-enyl]carbamate is CSc1ccc(CC(=CF)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-fluoro-2-[(4-methylsulfanylphenyl)methyl]prop-2-enyl]carbamate?
The InChIKey is LCLDBBOZGLFNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2S/c1-16(2,3)20-15(19)18-11-13(10-17)9-12-5-7-14(21-4)8-6-12/h5-8,10H,9,11H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[3-fluoro-2-[(4-methylsulfanylphenyl)methyl]prop-2-enyl]carbamate?
tert-butyl N-[3-fluoro-2-[(4-methylsulfanylphenyl)methyl]prop-2-enyl]carbamate has a molecular weight of 311.42 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-fluoro-2-[(4-methylsulfanylphenyl)methyl]prop-2-enyl]carbamate is sourced from PubChem (CID 66982837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).