S-(8,8-difluorooct-7-enyl) N-benzoyl-N-methylcarbamothioate

C17H21F2NO2S — CID 139967347

IUPACS-(8,8-difluorooct-7-enyl) N-benzoyl-N-methylcarbamothioate
SMILESCN(C(=O)SCCCCCCC=C(F)F)C(=O)c1ccccc1
InChIInChI=1S/C17H21F2NO2S/c1-20(16(21)14-10-6-5-7-11-14)17(22)23-13-9-4-2-3-8-12-15(18)19/h5-7,10-12H,2-4,8-9,13H2,1H3
InChIKeyDUKXZIJELWQCOD-UHFFFAOYSA-N
MW341.42 g/mol
LogP5.34
Rot. Bonds8

About S-(8,8-difluorooct-7-enyl) N-benzoyl-N-methylcarbamothioate

S-(8,8-difluorooct-7-enyl) N-benzoyl-N-methylcarbamothioate (PubChem CID 139967347) has the molecular formula C17H21F2NO2S and a molecular weight of 341.42 g/mol. Its IUPAC name is S-(8,8-difluorooct-7-enyl) N-benzoyl-N-methylcarbamothioate.

Molecular Properties

Compound NameS-(8,8-difluorooct-7-enyl) N-benzoyl-N-methylcarbamothioate
PubChem CID139967347
Molecular FormulaC17H21F2NO2S
Molecular Weight341.42 g/mol
Exact Mass341.13
IUPAC NameS-(8,8-difluorooct-7-enyl) N-benzoyl-N-methylcarbamothioate
SMILESCN(C(=O)SCCCCCCC=C(F)F)C(=O)c1ccccc1
InChIInChI=1S/C17H21F2NO2S/c1-20(16(21)14-10-6-5-7-11-14)17(22)23-13-9-4-2-3-8-12-15(18)19/h5-7,10-12H,2-4,8-9,13H2,1H3
InChIKeyDUKXZIJELWQCOD-UHFFFAOYSA-N
XLogP5.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.42
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 141240
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1-(4-Fluorobenzoyl)-2-oxoazepan-3-yl diethylcarbamodithioate
CID 3486075
N-methyl-N-(trifluoromethyl)benzamide
CID 69731077
Benzamide, 4-(trifluoromethyl)-N-butyl-N-methyl-
CID 91726300
4-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
CID 154815653
3-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
CID 154815656
4-(2,6-Difluorobenzoyl)thiomorpholine
CID 2804979
N-[2-(tert-butylsulfanyl)ethyl]-4-fluorobenzamide
CID 2911837

Frequently Asked Questions

What is the IUPAC name of S-(8,8-difluorooct-7-enyl) N-benzoyl-N-methylcarbamothioate?
The IUPAC name of S-(8,8-difluorooct-7-enyl) N-benzoyl-N-methylcarbamothioate (CID 139967347) is S-(8,8-difluorooct-7-enyl) N-benzoyl-N-methylcarbamothioate.
What is the SMILES notation for S-(8,8-difluorooct-7-enyl) N-benzoyl-N-methylcarbamothioate?
The canonical SMILES for S-(8,8-difluorooct-7-enyl) N-benzoyl-N-methylcarbamothioate is CN(C(=O)SCCCCCCC=C(F)F)C(=O)c1ccccc1.
What is the InChIKey of S-(8,8-difluorooct-7-enyl) N-benzoyl-N-methylcarbamothioate?
The InChIKey is DUKXZIJELWQCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO2S/c1-20(16(21)14-10-6-5-7-11-14)17(22)23-13-9-4-2-3-8-12-15(18)19/h5-7,10-12H,2-4,8-9,13H2,1H3.
What are the key properties of S-(8,8-difluorooct-7-enyl) N-benzoyl-N-methylcarbamothioate?
S-(8,8-difluorooct-7-enyl) N-benzoyl-N-methylcarbamothioate has a molecular weight of 341.42 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(8,8-difluorooct-7-enyl) N-benzoyl-N-methylcarbamothioate is sourced from PubChem (CID 139967347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).