2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C12H11F2NO3S — CID 60941101

IUPAC2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H11F2NO3S/c13-12(14)19-7-3-1-6(2-4-7)15-10(16)8-5-9(8)11(17)18/h1-4,8-9,12H,5H2,(H,15,16)(H,17,18)
InChIKeyLHTCQYMYHJRKIW-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.66
Rot. Bonds5

About 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 60941101) has the molecular formula C12H11F2NO3S and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID60941101
Molecular FormulaC12H11F2NO3S
Molecular Weight287.29 g/mol
Exact Mass287.04
IUPAC Name2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H11F2NO3S/c13-12(14)19-7-3-1-6(2-4-7)15-10(16)8-5-9(8)11(17)18/h1-4,8-9,12H,5H2,(H,15,16)(H,17,18)
InChIKeyLHTCQYMYHJRKIW-UHFFFAOYSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103978159
2-amino-N-[4-(difluoromethylsulfanyl)phenyl]cyclopentane-1-carboxamide
CID 64824498
(2R)-1-N,2-N-bis[4-(difluoromethylsulfanyl)phenyl]-3-methylidenecyclopropane-1,2-dicarboxamide
CID 42917162
2-[[4-(carbamoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 54868238
(2S,4S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120615898
N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-2-carboxamide
CID 114422936
4-(cyclopropanecarbonylamino)-N-[4-(difluoromethylsulfanyl)phenyl]benzamide
CID 26908479
cis-(1R,2S)-2-(pyridin-4-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 93346846
2-[(4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270389
2-[(4-ethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54918615
(2R)-N-[4-(difluoromethylsulfanyl)phenyl]oxolane-2-carboxamide
CID 8701259
3-amino-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119668988

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 60941101) is 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is LHTCQYMYHJRKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3S/c13-12(14)19-7-3-1-6(2-4-7)15-10(16)8-5-9(8)11(17)18/h1-4,8-9,12H,5H2,(H,15,16)(H,17,18).
What are the key properties of 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 287.29 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 60941101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).