cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

C11H16F3NO3S — CID 106426709

IUPACcis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C11H16F3NO3S/c12-11(13,14)19-6-5-15-9(16)7-3-1-2-4-8(7)10(17)18/h7-8H,1-6H2,(H,15,16)(H,17,18)/t7-,8+/m1/s1
InChIKeyMWFPHKQKQSPSPN-SFYZADRCSA-N
MW299.31 g/mol
LogP2.25
Rot. Bonds5

About cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 106426709) has the molecular formula C11H16F3NO3S and a molecular weight of 299.31 g/mol. Its IUPAC name is cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID106426709
Molecular FormulaC11H16F3NO3S
Molecular Weight299.31 g/mol
Exact Mass299.08
IUPAC Namecis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C11H16F3NO3S/c12-11(13,14)19-6-5-15-9(16)7-3-1-2-4-8(7)10(17)18/h7-8H,1-6H2,(H,15,16)(H,17,18)/t7-,8+/m1/s1
InChIKeyMWFPHKQKQSPSPN-SFYZADRCSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 106426709) is cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1C(=O)NCCSC(F)(F)F.
What is the InChIKey of cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is MWFPHKQKQSPSPN-SFYZADRCSA-N. The full InChI is InChI=1S/C11H16F3NO3S/c12-11(13,14)19-6-5-15-9(16)7-3-1-2-4-8(7)10(17)18/h7-8H,1-6H2,(H,15,16)(H,17,18)/t7-,8+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 299.31 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106426709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).