2,2,2-trifluoroethyl N-[(2-methylthiolan-2-yl)methyl]carbamate

C9H14F3NO2S — CID 80528058

IUPAC2,2,2-trifluoroethyl N-[(2-methylthiolan-2-yl)methyl]carbamate
SMILESCC1(CNC(=O)OCC(F)(F)F)CCCS1
InChIInChI=1S/C9H14F3NO2S/c1-8(3-2-4-16-8)5-13-7(14)15-6-9(10,11)12/h2-6H2,1H3,(H,13,14)
InChIKeyKTLGMMBVAKEDRJ-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.56
Rot. Bonds3

About 2,2,2-trifluoroethyl N-[(2-methylthiolan-2-yl)methyl]carbamate

2,2,2-trifluoroethyl N-[(2-methylthiolan-2-yl)methyl]carbamate (PubChem CID 80528058) has the molecular formula C9H14F3NO2S and a molecular weight of 257.28 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(2-methylthiolan-2-yl)methyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(2-methylthiolan-2-yl)methyl]carbamate
PubChem CID80528058
Molecular FormulaC9H14F3NO2S
Molecular Weight257.28 g/mol
Exact Mass257.07
IUPAC Name2,2,2-trifluoroethyl N-[(2-methylthiolan-2-yl)methyl]carbamate
SMILESCC1(CNC(=O)OCC(F)(F)F)CCCS1
InChIInChI=1S/C9H14F3NO2S/c1-8(3-2-4-16-8)5-13-7(14)15-6-9(10,11)12/h2-6H2,1H3,(H,13,14)
InChIKeyKTLGMMBVAKEDRJ-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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Related Compounds

methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296
2,2,2-trifluoroethyl N-[(1-hydroxycyclobutyl)methyl]carbamate
CID 115621942
3-amino-N-[(2-methylthiolan-2-yl)methyl]propanamide
CID 80737620
(2S)-2-amino-3,3-dimethyl-N-[(2-methylthiolan-2-yl)methyl]butanamide;hydrochloride
CID 119809936
N-[(2-methylthiolan-2-yl)methyl]cyclopropanecarboxamide
CID 80528490
1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 80743662
2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid
CID 114898811
2-amino-N-[(2-methylthiolan-2-yl)methyl]pentanamide
CID 80736795
1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
CID 100741820
1-(5-hydroxy-4,4-dimethylpentyl)-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
CID 97090583
4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxane-4-carboxamide
CID 113310160
2-[cyclopropyl-[(2-methylthiolan-2-yl)methylcarbamoyl]amino]acetic acid
CID 80743539

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(2-methylthiolan-2-yl)methyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[(2-methylthiolan-2-yl)methyl]carbamate (CID 80528058) is 2,2,2-trifluoroethyl N-[(2-methylthiolan-2-yl)methyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(2-methylthiolan-2-yl)methyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(2-methylthiolan-2-yl)methyl]carbamate is CC1(CNC(=O)OCC(F)(F)F)CCCS1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(2-methylthiolan-2-yl)methyl]carbamate?
The InChIKey is KTLGMMBVAKEDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2S/c1-8(3-2-4-16-8)5-13-7(14)15-6-9(10,11)12/h2-6H2,1H3,(H,13,14).
What are the key properties of 2,2,2-trifluoroethyl N-[(2-methylthiolan-2-yl)methyl]carbamate?
2,2,2-trifluoroethyl N-[(2-methylthiolan-2-yl)methyl]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-[(2-methylthiolan-2-yl)methyl]carbamate is sourced from PubChem (CID 80528058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).