2,2,2-trifluoroethyl N-(3-methylsulfanylcyclopentyl)carbamate

C9H14F3NO2S — CID 103713722

IUPAC2,2,2-trifluoroethyl N-(3-methylsulfanylcyclopentyl)carbamate
SMILESCSC1CCC(NC(=O)OCC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO2S/c1-16-7-3-2-6(4-7)13-8(14)15-5-9(10,11)12/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyRAQSALMHHLVBGF-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.56
Rot. Bonds3

About 2,2,2-trifluoroethyl N-(3-methylsulfanylcyclopentyl)carbamate

2,2,2-trifluoroethyl N-(3-methylsulfanylcyclopentyl)carbamate (PubChem CID 103713722) has the molecular formula C9H14F3NO2S and a molecular weight of 257.28 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(3-methylsulfanylcyclopentyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(3-methylsulfanylcyclopentyl)carbamate
PubChem CID103713722
Molecular FormulaC9H14F3NO2S
Molecular Weight257.28 g/mol
Exact Mass257.07
IUPAC Name2,2,2-trifluoroethyl N-(3-methylsulfanylcyclopentyl)carbamate
SMILESCSC1CCC(NC(=O)OCC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO2S/c1-16-7-3-2-6(4-7)13-8(14)15-5-9(10,11)12/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyRAQSALMHHLVBGF-UHFFFAOYSA-N
XLogP2.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(3-methylsulfanylcyclopentyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(3-methylsulfanylcyclopentyl)carbamate (CID 103713722) is 2,2,2-trifluoroethyl N-(3-methylsulfanylcyclopentyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(3-methylsulfanylcyclopentyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(3-methylsulfanylcyclopentyl)carbamate is CSC1CCC(NC(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl N-(3-methylsulfanylcyclopentyl)carbamate?
The InChIKey is RAQSALMHHLVBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2S/c1-16-7-3-2-6(4-7)13-8(14)15-5-9(10,11)12/h6-7H,2-5H2,1H3,(H,13,14).
What are the key properties of 2,2,2-trifluoroethyl N-(3-methylsulfanylcyclopentyl)carbamate?
2,2,2-trifluoroethyl N-(3-methylsulfanylcyclopentyl)carbamate has a molecular weight of 257.28 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(3-methylsulfanylcyclopentyl)carbamate is sourced from PubChem (CID 103713722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).