[3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamic acid

C12H12F3NO2S — CID 67054772

IUPAC[3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamic acid
SMILESO=C(O)NC1CC(Sc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)7-2-1-3-9(4-7)19-10-5-8(6-10)16-11(17)18/h1-4,8,10,16H,5-6H2,(H,17,18)
InChIKeyZARVJMHXSPFBOI-UHFFFAOYSA-N
MW291.29 g/mol
LogP3.60
Rot. Bonds3

About [3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamic acid

[3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamic acid (PubChem CID 67054772) has the molecular formula C12H12F3NO2S and a molecular weight of 291.29 g/mol. Its IUPAC name is [3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamic acid.

Molecular Properties

Compound Name[3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamic acid
PubChem CID67054772
Molecular FormulaC12H12F3NO2S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name[3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamic acid
SMILESO=C(O)NC1CC(Sc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)7-2-1-3-9(4-7)19-10-5-8(6-10)16-11(17)18/h1-4,8,10,16H,5-6H2,(H,17,18)
InChIKeyZARVJMHXSPFBOI-UHFFFAOYSA-N
XLogP3.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamic acid?
The IUPAC name of [3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamic acid (CID 67054772) is [3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamic acid.
What is the SMILES notation for [3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamic acid?
The canonical SMILES for [3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamic acid is O=C(O)NC1CC(Sc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of [3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamic acid?
The InChIKey is ZARVJMHXSPFBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S/c13-12(14,15)7-2-1-3-9(4-7)19-10-5-8(6-10)16-11(17)18/h1-4,8,10,16H,5-6H2,(H,17,18).
What are the key properties of [3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamic acid?
[3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamic acid has a molecular weight of 291.29 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamic acid is sourced from PubChem (CID 67054772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).