tert-butyl N-[3-(trifluoromethylsulfanyl)propyl]carbamate

C9H16F3NO2S — CID 75530538

IUPACtert-butyl N-[3-(trifluoromethylsulfanyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCSC(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-8(2,3)15-7(14)13-5-4-6-16-9(10,11)12/h4-6H2,1-3H3,(H,13,14)
InChIKeySYQRXTZVLYOPJT-UHFFFAOYSA-N
MW259.29 g/mol
LogP3.15
Rot. Bonds4

About tert-butyl N-[3-(trifluoromethylsulfanyl)propyl]carbamate

tert-butyl N-[3-(trifluoromethylsulfanyl)propyl]carbamate (PubChem CID 75530538) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is tert-butyl N-[3-(trifluoromethylsulfanyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(trifluoromethylsulfanyl)propyl]carbamate
PubChem CID75530538
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Nametert-butyl N-[3-(trifluoromethylsulfanyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCSC(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-8(2,3)15-7(14)13-5-4-6-16-9(10,11)12/h4-6H2,1-3H3,(H,13,14)
InChIKeySYQRXTZVLYOPJT-UHFFFAOYSA-N
XLogP3.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoate
CID 86645530
tert-butyl N-nonylcarbamate;ethane
CID 168941348
5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylazanium
CID 7019265
tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate
CID 15830736
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
tert-butyl N-[(4S)-4-hydroxyhexyl]carbamate
CID 101456179

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(trifluoromethylsulfanyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(trifluoromethylsulfanyl)propyl]carbamate (CID 75530538) is tert-butyl N-[3-(trifluoromethylsulfanyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(trifluoromethylsulfanyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(trifluoromethylsulfanyl)propyl]carbamate is CC(C)(C)OC(=O)NCCCSC(F)(F)F.
What is the InChIKey of tert-butyl N-[3-(trifluoromethylsulfanyl)propyl]carbamate?
The InChIKey is SYQRXTZVLYOPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-8(2,3)15-7(14)13-5-4-6-16-9(10,11)12/h4-6H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-[3-(trifluoromethylsulfanyl)propyl]carbamate?
tert-butyl N-[3-(trifluoromethylsulfanyl)propyl]carbamate has a molecular weight of 259.29 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(trifluoromethylsulfanyl)propyl]carbamate is sourced from PubChem (CID 75530538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).