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

C8H10F3NO3S — CID 106426725

IUPACcis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C8H10F3NO3S/c9-8(10,11)16-2-1-12-6(13)4-3-5(4)7(14)15/h4-5H,1-3H2,(H,12,13)(H,14,15)/t4-,5+/m1/s1
InChIKeyOBISLKDGJDYYPD-UHNVWZDZSA-N
MW257.23 g/mol
LogP1.08
Rot. Bonds5

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

cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 106426725) has the molecular formula C8H10F3NO3S and a molecular weight of 257.23 g/mol. Its IUPAC name is cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID106426725
Molecular FormulaC8H10F3NO3S
Molecular Weight257.23 g/mol
Exact Mass257.03
IUPAC Namecis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C8H10F3NO3S/c9-8(10,11)16-2-1-12-6(13)4-3-5(4)7(14)15/h4-5H,1-3H2,(H,12,13)(H,14,15)/t4-,5+/m1/s1
InChIKeyOBISLKDGJDYYPD-UHNVWZDZSA-N
XLogP1.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.23
LogP ≤ 51.08
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]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 106426725) is cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@H]1C(=O)NCCSC(F)(F)F.
What is the InChIKey of cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is OBISLKDGJDYYPD-UHNVWZDZSA-N. The full InChI is InChI=1S/C8H10F3NO3S/c9-8(10,11)16-2-1-12-6(13)4-3-5(4)7(14)15/h4-5H,1-3H2,(H,12,13)(H,14,15)/t4-,5+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 257.23 g/mol, XLogP of 1.08, 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]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 106426725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).