cis-(1R,3S)-2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C10H14F3NO3S — CID 106426746

IUPACcis-(1R,3S)-2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H14F3NO3S/c1-9(2)5(6(9)8(16)17)7(15)14-3-4-18-10(11,12)13/h5-6H,3-4H2,1-2H3,(H,14,15)(H,16,17)/t5-,6+/m1/s1
InChIKeyFYUHVNBKRUTIOH-RITPCOANSA-N
MW285.29 g/mol
LogP1.71
Rot. Bonds5

About cis-(1R,3S)-2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 106426746) has the molecular formula C10H14F3NO3S and a molecular weight of 285.29 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID106426746
Molecular FormulaC10H14F3NO3S
Molecular Weight285.29 g/mol
Exact Mass285.06
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H14F3NO3S/c1-9(2)5(6(9)8(16)17)7(15)14-3-4-18-10(11,12)13/h5-6H,3-4H2,1-2H3,(H,14,15)(H,16,17)/t5-,6+/m1/s1
InChIKeyFYUHVNBKRUTIOH-RITPCOANSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-(1R,3S)-2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 106426746) is cis-(1R,3S)-2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCCSC(F)(F)F.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is FYUHVNBKRUTIOH-RITPCOANSA-N. The full InChI is InChI=1S/C10H14F3NO3S/c1-9(2)5(6(9)8(16)17)7(15)14-3-4-18-10(11,12)13/h5-6H,3-4H2,1-2H3,(H,14,15)(H,16,17)/t5-,6+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 285.29 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 106426746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).