(1S,6R)-6-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C11H14F3NO3S — CID 114187408

IUPAC(1S,6R)-6-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C11H14F3NO3S/c12-11(13,14)19-6-5-15-9(16)7-3-1-2-4-8(7)10(17)18/h1-2,7-8H,3-6H2,(H,15,16)(H,17,18)/t7-,8+/m1/s1
InChIKeyKKGAGZQJDCPWCM-SFYZADRCSA-N
MW297.30 g/mol
LogP2.02
Rot. Bonds5

About (1S,6R)-6-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 114187408) has the molecular formula C11H14F3NO3S and a molecular weight of 297.30 g/mol. Its IUPAC name is (1S,6R)-6-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID114187408
Molecular FormulaC11H14F3NO3S
Molecular Weight297.30 g/mol
Exact Mass297.06
IUPAC Name(1S,6R)-6-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C11H14F3NO3S/c12-11(13,14)19-6-5-15-9(16)7-3-1-2-4-8(7)10(17)18/h1-2,7-8H,3-6H2,(H,15,16)(H,17,18)/t7-,8+/m1/s1
InChIKeyKKGAGZQJDCPWCM-SFYZADRCSA-N
XLogP2.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 114187408) is (1S,6R)-6-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)NCCSC(F)(F)F.
What is the InChIKey of (1S,6R)-6-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KKGAGZQJDCPWCM-SFYZADRCSA-N. The full InChI is InChI=1S/C11H14F3NO3S/c12-11(13,14)19-6-5-15-9(16)7-3-1-2-4-8(7)10(17)18/h1-2,7-8H,3-6H2,(H,15,16)(H,17,18)/t7-,8+/m1/s1.
What are the key properties of (1S,6R)-6-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 297.30 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 114187408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).