benzyl N-[2-(trifluoromethylsulfanyl)ethyl]carbamate

C11H12F3NO2S — CID 75530523

IUPACbenzyl N-[2-(trifluoromethylsulfanyl)ethyl]carbamate
SMILESO=C(NCCSC(F)(F)F)OCc1ccccc1
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)18-7-6-15-10(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
InChIKeyMQEPLPSPHARLPX-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.17
Rot. Bonds5

About benzyl N-[2-(trifluoromethylsulfanyl)ethyl]carbamate

benzyl N-[2-(trifluoromethylsulfanyl)ethyl]carbamate (PubChem CID 75530523) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is benzyl N-[2-(trifluoromethylsulfanyl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(trifluoromethylsulfanyl)ethyl]carbamate
PubChem CID75530523
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Namebenzyl N-[2-(trifluoromethylsulfanyl)ethyl]carbamate
SMILESO=C(NCCSC(F)(F)F)OCc1ccccc1
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)18-7-6-15-10(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
InChIKeyMQEPLPSPHARLPX-UHFFFAOYSA-N
XLogP3.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(trifluoromethylsulfanyl)ethyl]carbamate?
The IUPAC name of benzyl N-[2-(trifluoromethylsulfanyl)ethyl]carbamate (CID 75530523) is benzyl N-[2-(trifluoromethylsulfanyl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(trifluoromethylsulfanyl)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-(trifluoromethylsulfanyl)ethyl]carbamate is O=C(NCCSC(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(trifluoromethylsulfanyl)ethyl]carbamate?
The InChIKey is MQEPLPSPHARLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c12-11(13,14)18-7-6-15-10(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16).
What are the key properties of benzyl N-[2-(trifluoromethylsulfanyl)ethyl]carbamate?
benzyl N-[2-(trifluoromethylsulfanyl)ethyl]carbamate has a molecular weight of 279.28 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(trifluoromethylsulfanyl)ethyl]carbamate is sourced from PubChem (CID 75530523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).