1-[2-[(R)-tert-butylsulfinyl]ethyl]-3-(2,2,2-trifluoroethyl)urea

C9H17F3N2O2S — CID 95980457

IUPAC1-[2-[(R)-tert-butylsulfinyl]ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(C)[S@](=O)CCNC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2S/c1-8(2,3)17(16)5-4-13-7(15)14-6-9(10,11)12/h4-6H2,1-3H3,(H2,13,14,15)/t17-/m1/s1
InChIKeyPWNUNPWMPXKISV-QGZVFWFLSA-N
MW274.31 g/mol
LogP1.40
Rot. Bonds4

About 1-[2-[(R)-tert-butylsulfinyl]ethyl]-3-(2,2,2-trifluoroethyl)urea

1-[2-[(R)-tert-butylsulfinyl]ethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 95980457) has the molecular formula C9H17F3N2O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-[2-[(R)-tert-butylsulfinyl]ethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[2-[(R)-tert-butylsulfinyl]ethyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID95980457
Molecular FormulaC9H17F3N2O2S
Molecular Weight274.31 g/mol
Exact Mass274.10
IUPAC Name1-[2-[(R)-tert-butylsulfinyl]ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(C)[S@](=O)CCNC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2S/c1-8(2,3)17(16)5-4-13-7(15)14-6-9(10,11)12/h4-6H2,1-3H3,(H2,13,14,15)/t17-/m1/s1
InChIKeyPWNUNPWMPXKISV-QGZVFWFLSA-N
XLogP1.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-Tert-butylsulfinylethyl)-1,1-diethylurea
CID 60322754
1-(2-Tert-butylsulfinylethyl)-3-(2,2,2-trifluoroethyl)urea
CID 72041902
1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 95980456
1-(1-Methylsulfinylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104438877
1-(2-Methylsulfonylethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115592910
1-(3-Methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 115592918
1-(2-Ethylsulfinylethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115629363
1-(3-Methylsulfinylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 115633278
1-(2-Methylsulfinylethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115633279
1-(4-Methylsulfinylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115667794
1-(2-Methyl-2-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 115675041
1-(3-Methylsulfinylbutyl)-3-(2,2,2-trifluoroethyl)urea
CID 115716319

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(R)-tert-butylsulfinyl]ethyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[2-[(R)-tert-butylsulfinyl]ethyl]-3-(2,2,2-trifluoroethyl)urea (CID 95980457) is 1-[2-[(R)-tert-butylsulfinyl]ethyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[2-[(R)-tert-butylsulfinyl]ethyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[2-[(R)-tert-butylsulfinyl]ethyl]-3-(2,2,2-trifluoroethyl)urea is CC(C)(C)[S@](=O)CCNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[2-[(R)-tert-butylsulfinyl]ethyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is PWNUNPWMPXKISV-QGZVFWFLSA-N. The full InChI is InChI=1S/C9H17F3N2O2S/c1-8(2,3)17(16)5-4-13-7(15)14-6-9(10,11)12/h4-6H2,1-3H3,(H2,13,14,15)/t17-/m1/s1.
What are the key properties of 1-[2-[(R)-tert-butylsulfinyl]ethyl]-3-(2,2,2-trifluoroethyl)urea?
1-[2-[(R)-tert-butylsulfinyl]ethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 274.31 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(R)-tert-butylsulfinyl]ethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 95980457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).