[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methylcarbamic acid

C15H18F3NO2S — CID 67054668

IUPAC[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methylcarbamic acid
SMILESO=C(O)NCC1CCC(Sc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3NO2S/c16-15(17,18)11-2-1-3-13(8-11)22-12-6-4-10(5-7-12)9-19-14(20)21/h1-3,8,10,12,19H,4-7,9H2,(H,20,21)
InChIKeyYLODIGMKDGZAPS-UHFFFAOYSA-N
MW333.38 g/mol
LogP4.62
Rot. Bonds4

About [4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methylcarbamic acid

[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methylcarbamic acid (PubChem CID 67054668) has the molecular formula C15H18F3NO2S and a molecular weight of 333.38 g/mol. Its IUPAC name is [4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methylcarbamic acid
PubChem CID67054668
Molecular FormulaC15H18F3NO2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methylcarbamic acid
SMILESO=C(O)NCC1CCC(Sc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3NO2S/c16-15(17,18)11-2-1-3-13(8-11)22-12-6-4-10(5-7-12)9-19-14(20)21/h1-3,8,10,12,19H,4-7,9H2,(H,20,21)
InChIKeyYLODIGMKDGZAPS-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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Frequently Asked Questions

What is the IUPAC name of [4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methylcarbamic acid?
The IUPAC name of [4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methylcarbamic acid (CID 67054668) is [4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methylcarbamic acid.
What is the SMILES notation for [4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methylcarbamic acid?
The canonical SMILES for [4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methylcarbamic acid is O=C(O)NCC1CCC(Sc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methylcarbamic acid?
The InChIKey is YLODIGMKDGZAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2S/c16-15(17,18)11-2-1-3-13(8-11)22-12-6-4-10(5-7-12)9-19-14(20)21/h1-3,8,10,12,19H,4-7,9H2,(H,20,21).
What are the key properties of [4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methylcarbamic acid?
[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methylcarbamic 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]sulfanylcyclohexyl]methylcarbamic acid is sourced from PubChem (CID 67054668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).