S-(3-trifluorosilylpropyl) N-methylcarbamothioate

C5H10F3NOSSi — CID 174136019

IUPACS-(3-trifluorosilylpropyl) N-methylcarbamothioate
SMILESCNC(=O)SCCC[Si](F)(F)F
InChIInChI=1S/C5H10F3NOSSi/c1-9-5(10)11-3-2-4-12(6,7)8/h2-4H2,1H3,(H,9,10)
InChIKeyQIAIWTFXWIYQFZ-UHFFFAOYSA-N
MW217.29 g/mol
LogP2.30
Rot. Bonds4

About S-(3-trifluorosilylpropyl) N-methylcarbamothioate

S-(3-trifluorosilylpropyl) N-methylcarbamothioate (PubChem CID 174136019) has the molecular formula C5H10F3NOSSi and a molecular weight of 217.29 g/mol. Its IUPAC name is S-(3-trifluorosilylpropyl) N-methylcarbamothioate.

Molecular Properties

Compound NameS-(3-trifluorosilylpropyl) N-methylcarbamothioate
PubChem CID174136019
Molecular FormulaC5H10F3NOSSi
Molecular Weight217.29 g/mol
Exact Mass217.02
IUPAC NameS-(3-trifluorosilylpropyl) N-methylcarbamothioate
SMILESCNC(=O)SCCC[Si](F)(F)F
InChIInChI=1S/C5H10F3NOSSi/c1-9-5(10)11-3-2-4-12(6,7)8/h2-4H2,1H3,(H,9,10)
InChIKeyQIAIWTFXWIYQFZ-UHFFFAOYSA-N
XLogP2.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-trifluorosilylbutanamide
CID 174136251
3-[difluoro(methyl)silyl]propylsulfanyl-methylsulfanylmethanone
CID 174136105
S-(3-phenoxypropyl) N-methylcarbamothioate
CID 119094845
S-(3-trimethoxysilylpropyl) N-(3-triethoxysilylpropyl)carbamothioate
CID 58004922
S-(4-methylpentyl) N-(4-methylpentyl)carbamothioate
CID 170419643
S-(2-oxoethyl) N-methylcarbamothioate
CID 89037942
S-(3-trimethylsilylpropyl) ethanethioate
CID 58554711
3-trifluorosilylpropylurea
CID 174136032
S-(3-trimethoxysilylpropyl) butanethioate
CID 86045035
S-(2-methoxyethyl) N-(3-trimethoxysilylpropyl)carbamothioate
CID 155628473
methyl N-(3-trifluorosilylpropyl)carbamodithioate
CID 174136031
S-[2-[[4-(but-2-enylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate
CID 57022519

Frequently Asked Questions

What is the IUPAC name of S-(3-trifluorosilylpropyl) N-methylcarbamothioate?
The IUPAC name of S-(3-trifluorosilylpropyl) N-methylcarbamothioate (CID 174136019) is S-(3-trifluorosilylpropyl) N-methylcarbamothioate.
What is the SMILES notation for S-(3-trifluorosilylpropyl) N-methylcarbamothioate?
The canonical SMILES for S-(3-trifluorosilylpropyl) N-methylcarbamothioate is CNC(=O)SCCC[Si](F)(F)F.
What is the InChIKey of S-(3-trifluorosilylpropyl) N-methylcarbamothioate?
The InChIKey is QIAIWTFXWIYQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3NOSSi/c1-9-5(10)11-3-2-4-12(6,7)8/h2-4H2,1H3,(H,9,10).
What are the key properties of S-(3-trifluorosilylpropyl) N-methylcarbamothioate?
S-(3-trifluorosilylpropyl) N-methylcarbamothioate has a molecular weight of 217.29 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-trifluorosilylpropyl) N-methylcarbamothioate is sourced from PubChem (CID 174136019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).