[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamic acid

C15H18F3NO2S — CID 67054728

IUPAC[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(CSc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3NO2S/c16-15(17,18)11-2-1-3-13(8-11)22-9-10-4-6-12(7-5-10)19-14(20)21/h1-3,8,10,12,19H,4-7,9H2,(H,20,21)
InChIKeyPYSTVIJTEWJATQ-UHFFFAOYSA-N
MW333.38 g/mol
LogP4.62
Rot. Bonds4

About [4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamic acid

[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamic acid (PubChem CID 67054728) has the molecular formula C15H18F3NO2S and a molecular weight of 333.38 g/mol. Its IUPAC name is [4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamic acid
PubChem CID67054728
Molecular FormulaC15H18F3NO2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(CSc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3NO2S/c16-15(17,18)11-2-1-3-13(8-11)22-9-10-4-6-12(7-5-10)19-14(20)21/h1-3,8,10,12,19H,4-7,9H2,(H,20,21)
InChIKeyPYSTVIJTEWJATQ-UHFFFAOYSA-N
XLogP4.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

S-[3-(trifluoromethyl)phenyl] cyclohexylcarbamothioate
CID 146036215
4-[3-(Trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid
CID 10688636
[4-[3-(Trifluoromethyl)phenyl]sulfanylcyclohexyl]methylcarbamic acid
CID 67054668
Methyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
CID 67054670
[4-[3-(Trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
CID 67054692
[4-Fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid
CID 67054697
Tert-butyl (cis)-4-((3-(trifluoromethyl)phenylthio)methyl)cyclohexylcarbamate
CID 67054713
Tert-butyl trans-3-(3-(trifluoromethyl)phenylthio)cyclobutylcarbamate
CID 67054714
Tert-butyl (cis)-4-((3-(trifluoromethyl)phenylsulfonyl)methyl)cyclohexyl-carbamate
CID 67054720
[2,2-Dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propyl]carbamic acid
CID 67054722
Tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
CID 67054740
[2,2-Dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]propyl]carbamic acid
CID 67054742

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamic acid (CID 67054728) is [4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamic acid is O=C(O)NC1CCC(CSc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamic acid?
The InChIKey is PYSTVIJTEWJATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2S/c16-15(17,18)11-2-1-3-13(8-11)22-9-10-4-6-12(7-5-10)19-14(20)21/h1-3,8,10,12,19H,4-7,9H2,(H,20,21).
What are the key properties of [4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamic acid?
[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamic acid has a molecular weight of 333.38 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 67054728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).