fluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate

C11H11FO2S2 — CID 144720077

IUPACfluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate
SMILESCC(C)(SC(=S)c1ccccc1)C(=O)OF
InChIInChI=1S/C11H11FO2S2/c1-11(2,10(13)14-12)16-9(15)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyJAVZTKJXAMZWPG-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.30
Rot. Bonds3

About fluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate

fluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate (PubChem CID 144720077) has the molecular formula C11H11FO2S2 and a molecular weight of 258.34 g/mol. Its IUPAC name is fluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate.

Molecular Properties

Compound Namefluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate
PubChem CID144720077
Molecular FormulaC11H11FO2S2
Molecular Weight258.34 g/mol
Exact Mass258.02
IUPAC Namefluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate
SMILESCC(C)(SC(=S)c1ccccc1)C(=O)OF
InChIInChI=1S/C11H11FO2S2/c1-11(2,10(13)14-12)16-9(15)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyJAVZTKJXAMZWPG-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,3-trimethylbutan-2-yl benzenecarbodithioate
CID 59257508
ethyl 2-methyl-2-(4-propylbenzenecarbothioyl)sulfanylpropanoate
CID 122588545
2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate
CID 59819125
ethyl 2-(4-chlorobenzenecarbothioyl)sulfanyl-2-methylpropanoate
CID 122588359
fluoro 2-benzoyl-2-methylbutanoate
CID 174667717
S-(benzenecarbonothioyl) ethanethioate
CID 12719718
4-(benzenecarbonothioylsulfanyl)pentanoic acid
CID 150724433
(3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate
CID 87669715
[methyl-bis(trimethylsilyloxy)silyl] 2-(benzenecarbonothioylsulfanyl)-4-isocyano-2,4-dimethylpentanoate
CID 123689881
ethane;methyl benzenecarbodithioate
CID 144606812
methyl 2-(benzenecarbonothioylsulfanyl)propanoate
CID 86274493
2-methyl-2-methylsulfanyl-1-phenylpropan-1-one
CID 19001344

Frequently Asked Questions

What is the IUPAC name of fluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate?
The IUPAC name of fluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate (CID 144720077) is fluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate.
What is the SMILES notation for fluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate?
The canonical SMILES for fluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate is CC(C)(SC(=S)c1ccccc1)C(=O)OF.
What is the InChIKey of fluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate?
The InChIKey is JAVZTKJXAMZWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO2S2/c1-11(2,10(13)14-12)16-9(15)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of fluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate?
fluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate has a molecular weight of 258.34 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate is sourced from PubChem (CID 144720077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).