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

C7H12F3NO2S — CID 64466582

IUPAC2,2,2-trifluoroethyl N-(3-methylsulfanylpropyl)carbamate
SMILESCSCCCNC(=O)OCC(F)(F)F
InChIInChI=1S/C7H12F3NO2S/c1-14-4-2-3-11-6(12)13-5-7(8,9)10/h2-5H2,1H3,(H,11,12)
InChIKeyRFNMDOBUJWYVTF-UHFFFAOYSA-N
MW231.24 g/mol
LogP2.10
Rot. Bonds6

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

2,2,2-trifluoroethyl N-(3-methylsulfanylpropyl)carbamate (PubChem CID 64466582) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(3-methylsulfanylpropyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(3-methylsulfanylpropyl)carbamate
PubChem CID64466582
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC Name2,2,2-trifluoroethyl N-(3-methylsulfanylpropyl)carbamate
SMILESCSCCCNC(=O)OCC(F)(F)F
InChIInChI=1S/C7H12F3NO2S/c1-14-4-2-3-11-6(12)13-5-7(8,9)10/h2-5H2,1H3,(H,11,12)
InChIKeyRFNMDOBUJWYVTF-UHFFFAOYSA-N
XLogP2.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity175

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(3-(methylsulfanyl)propyl)carbamate
CID 57939507
Methylidene-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]sulfanium
CID 165052296
2-(2,2,2-trifluoroethylsulfanyl)ethyl N-ethylcarbamate
CID 174747047
2,2,2-trifluoroethyl N-(3-methylsulfonylpropyl)carbamate
CID 61238861
2,2,2-trifluoroethyl N-(2-methylsulfanylethyl)carbamate
CID 62779853
2,2,2-trifluoroethyl N-(2-methyl-3-methylsulfanylpropyl)carbamate
CID 64075778
(4-Trifluoromethylsulfanyl-butyl)-carbamic acid tert-butyl ester
CID 75530519
(3-Trifluoromethylsulfanyl-propyl)-carbamic acid tert-butyl ester
CID 75530538
2,2,2-trifluoroethyl N-(thiolan-2-ylmethyl)carbamate
CID 80395299
2,2,2-trifluoroethyl N-(thiolan-3-yl)carbamate
CID 103713727
2,2,2-trifluoroethyl N-(6-methylsulfanylhexyl)carbamate
CID 104438801
2,2,2-trifluoroethyl N-(1-methylsulfinylpropan-2-yl)carbamate
CID 104438882

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(3-methylsulfanylpropyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(3-methylsulfanylpropyl)carbamate (CID 64466582) is 2,2,2-trifluoroethyl N-(3-methylsulfanylpropyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(3-methylsulfanylpropyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(3-methylsulfanylpropyl)carbamate is CSCCCNC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(3-methylsulfanylpropyl)carbamate?
The InChIKey is RFNMDOBUJWYVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c1-14-4-2-3-11-6(12)13-5-7(8,9)10/h2-5H2,1H3,(H,11,12).
What are the key properties of 2,2,2-trifluoroethyl N-(3-methylsulfanylpropyl)carbamate?
2,2,2-trifluoroethyl N-(3-methylsulfanylpropyl)carbamate has a molecular weight of 231.24 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(3-methylsulfanylpropyl)carbamate is sourced from PubChem (CID 64466582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).