2,2,2-trifluoroethyl N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]carbamate

C10H13F3N2O3S — CID 56826249

IUPAC2,2,2-trifluoroethyl N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]carbamate
SMILESCc1nc(SCCNC(=O)OCC(F)(F)F)oc1C
InChIInChI=1S/C10H13F3N2O3S/c1-6-7(2)18-9(15-6)19-4-3-14-8(16)17-5-10(11,12)13/h3-5H2,1-2H3,(H,14,16)
InChIKeyCSYUXAQWNXGSKZ-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.67
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]carbamate

2,2,2-trifluoroethyl N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]carbamate (PubChem CID 56826249) has the molecular formula C10H13F3N2O3S and a molecular weight of 298.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]carbamate
PubChem CID56826249
Molecular FormulaC10H13F3N2O3S
Molecular Weight298.29 g/mol
Exact Mass298.06
IUPAC Name2,2,2-trifluoroethyl N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]carbamate
SMILESCc1nc(SCCNC(=O)OCC(F)(F)F)oc1C
InChIInChI=1S/C10H13F3N2O3S/c1-6-7(2)18-9(15-6)19-4-3-14-8(16)17-5-10(11,12)13/h3-5H2,1-2H3,(H,14,16)
InChIKeyCSYUXAQWNXGSKZ-UHFFFAOYSA-N
XLogP2.67
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]carbamate (CID 56826249) is 2,2,2-trifluoroethyl N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]carbamate is Cc1nc(SCCNC(=O)OCC(F)(F)F)oc1C.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]carbamate?
The InChIKey is CSYUXAQWNXGSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3S/c1-6-7(2)18-9(15-6)19-4-3-14-8(16)17-5-10(11,12)13/h3-5H2,1-2H3,(H,14,16).
What are the key properties of 2,2,2-trifluoroethyl N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]carbamate?
2,2,2-trifluoroethyl N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]carbamate has a molecular weight of 298.29 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]carbamate is sourced from PubChem (CID 56826249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).