2-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide

C10H9F4NOS — CID 29004799

IUPAC2-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCC(F)(F)C(F)F
InChIInChI=1S/C10H9F4NOS/c11-9(12)10(13,14)5-16-7-4-2-1-3-6(7)8(15)17/h1-4,9H,5H2,(H2,15,17)
InChIKeyOAKLWLGKBMPSRF-UHFFFAOYSA-N
MW267.25 g/mol
LogP2.60
Rot. Bonds5

About 2-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide

2-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide (PubChem CID 29004799) has the molecular formula C10H9F4NOS and a molecular weight of 267.25 g/mol. Its IUPAC name is 2-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide
PubChem CID29004799
Molecular FormulaC10H9F4NOS
Molecular Weight267.25 g/mol
Exact Mass267.03
IUPAC Name2-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCC(F)(F)C(F)F
InChIInChI=1S/C10H9F4NOS/c11-9(12)10(13,14)5-16-7-4-2-1-3-6(7)8(15)17/h1-4,9H,5H2,(H2,15,17)
InChIKeyOAKLWLGKBMPSRF-UHFFFAOYSA-N
XLogP2.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate
CID 19622898
2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride
CID 160645363
3-fluoro-4-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide
CID 43658096
5-amino-2-(2,2,3,3-tetrafluoropropoxy)benzamide
CID 55136526
2-[3-(1,1,1-trifluoropropan-2-yloxy)propoxy]benzenecarbothioamide
CID 66276542
2-hydroxy-N-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide
CID 30206059
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 22682040
2-bromo-N'-hydroxy-6-(2,2,3,3-tetrafluoropropoxy)benzenecarboximidamide
CID 114883471
2-(2,2,2-trifluoroethoxy)benzoic acid
CID 11528644
2-(3-ethylsulfonylpropoxy)benzenecarbothioamide
CID 65092803
2-hexoxybenzenecarbothioamide
CID 22684505

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide?
The IUPAC name of 2-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide (CID 29004799) is 2-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide.
What is the SMILES notation for 2-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide?
The canonical SMILES for 2-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide is NC(=S)c1ccccc1OCC(F)(F)C(F)F.
What is the InChIKey of 2-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide?
The InChIKey is OAKLWLGKBMPSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NOS/c11-9(12)10(13,14)5-16-7-4-2-1-3-6(7)8(15)17/h1-4,9H,5H2,(H2,15,17).
What are the key properties of 2-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide?
2-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide has a molecular weight of 267.25 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide is sourced from PubChem (CID 29004799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).