2-(2,2-difluoroethoxy)-3-methylbenzenecarbothioamide

C10H11F2NOS — CID 107108968

IUPAC2-(2,2-difluoroethoxy)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1OCC(F)F
InChIInChI=1S/C10H11F2NOS/c1-6-3-2-4-7(10(13)15)9(6)14-5-8(11)12/h2-4,8H,5H2,1H3,(H2,13,15)
InChIKeyXRKLKAWQLKREGO-UHFFFAOYSA-N
MW231.27 g/mol
LogP2.27
Rot. Bonds4

About 2-(2,2-difluoroethoxy)-3-methylbenzenecarbothioamide

2-(2,2-difluoroethoxy)-3-methylbenzenecarbothioamide (PubChem CID 107108968) has the molecular formula C10H11F2NOS and a molecular weight of 231.27 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-3-methylbenzenecarbothioamide
PubChem CID107108968
Molecular FormulaC10H11F2NOS
Molecular Weight231.27 g/mol
Exact Mass231.05
IUPAC Name2-(2,2-difluoroethoxy)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1OCC(F)F
InChIInChI=1S/C10H11F2NOS/c1-6-3-2-4-7(10(13)15)9(6)14-5-8(11)12/h2-4,8H,5H2,1H3,(H2,13,15)
InChIKeyXRKLKAWQLKREGO-UHFFFAOYSA-N
XLogP2.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(2-phenoxyethoxy)benzenecarbothioamide
CID 107108759
2-[(2-fluorophenyl)methoxy]-3-methylbenzenecarbothioamide
CID 107108925
4-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide
CID 65471348
2-(2,2-difluoroethoxy)-3-methylbenzonitrile
CID 107107597
3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide
CID 107108752
2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide
CID 107108780
2-methylpropyl 3-methyl-2-(2-methylpropoxy)benzoate
CID 141402360
3-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
CID 107108942
3-(2,2-difluoroethoxy)-2,4-dimethylaniline
CID 62018691
3-methyl-2-(oxetan-3-yloxy)benzenecarbothioamide
CID 107108994
1-(2,2-difluoroethoxy)-2-fluoro-3-methylbenzene
CID 104853711
2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide
CID 22682916

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-3-methylbenzenecarbothioamide?
The IUPAC name of 2-(2,2-difluoroethoxy)-3-methylbenzenecarbothioamide (CID 107108968) is 2-(2,2-difluoroethoxy)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-(2,2-difluoroethoxy)-3-methylbenzenecarbothioamide is Cc1cccc(C(N)=S)c1OCC(F)F.
What is the InChIKey of 2-(2,2-difluoroethoxy)-3-methylbenzenecarbothioamide?
The InChIKey is XRKLKAWQLKREGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NOS/c1-6-3-2-4-7(10(13)15)9(6)14-5-8(11)12/h2-4,8H,5H2,1H3,(H2,13,15).
What are the key properties of 2-(2,2-difluoroethoxy)-3-methylbenzenecarbothioamide?
2-(2,2-difluoroethoxy)-3-methylbenzenecarbothioamide has a molecular weight of 231.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107108968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).