2,2-difluoro-2-[(S)-(1-methylbenzimidazol-2-yl)sulfinyl]acetic acid

C10H8F2N2O3S — CID 99983005

IUPAC2,2-difluoro-2-[(S)-(1-methylbenzimidazol-2-yl)sulfinyl]acetic acid
SMILESCn1c([S@](=O)C(F)(F)C(=O)O)nc2ccccc21
InChIInChI=1S/C10H8F2N2O3S/c1-14-7-5-3-2-4-6(7)13-9(14)18(17)10(11,12)8(15)16/h2-5H,1H3,(H,15,16)/t18-/m0/s1
InChIKeyXCFIWHZYFTUHFV-SFHVURJKSA-N
MW274.25 g/mol
LogP1.36
Rot. Bonds3

About 2,2-difluoro-2-[(S)-(1-methylbenzimidazol-2-yl)sulfinyl]acetic acid

2,2-difluoro-2-[(S)-(1-methylbenzimidazol-2-yl)sulfinyl]acetic acid (PubChem CID 99983005) has the molecular formula C10H8F2N2O3S and a molecular weight of 274.25 g/mol. Its IUPAC name is 2,2-difluoro-2-[(S)-(1-methylbenzimidazol-2-yl)sulfinyl]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[(S)-(1-methylbenzimidazol-2-yl)sulfinyl]acetic acid
PubChem CID99983005
Molecular FormulaC10H8F2N2O3S
Molecular Weight274.25 g/mol
Exact Mass274.02
IUPAC Name2,2-difluoro-2-[(S)-(1-methylbenzimidazol-2-yl)sulfinyl]acetic acid
SMILESCn1c([S@](=O)C(F)(F)C(=O)O)nc2ccccc21
InChIInChI=1S/C10H8F2N2O3S/c1-14-7-5-3-2-4-6(7)13-9(14)18(17)10(11,12)8(15)16/h2-5H,1H3,(H,15,16)/t18-/m0/s1
InChIKeyXCFIWHZYFTUHFV-SFHVURJKSA-N
XLogP1.36
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1-methylbenzimidazol-2-yl)-3-phenylpropane-1-thiol;2,2,2-trifluoroacetic acid
CID 11165380
2-methyl-2-[(1-methylbenzimidazol-2-yl)amino]propanoic acid
CID 83841073
2-hydroxy-2-methyl-3-[(1-methylbenzimidazol-2-yl)amino]propanoic acid
CID 122060919
4-methyl-3-oxo-N-[(1R)-1-phenylethyl]quinoxaline-2-carboxamide
CID 92877606
copper;1-methyl-2-(methylsulfinylmethyl)benzimidazole;diacetate
CID 134105261
2-[(1-methylbenzimidazol-2-yl)amino]propanoic acid
CID 83836910
sodium 1-methylbenzimidazole-2-carboxylate
CID 131637939
3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid
CID 593912
2,2-dimethyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 751106
3-(1-ethylbenzimidazol-2-yl)-2,2-difluoropropanoic acid
CID 79753743
2,3-dimethyl-4-(1-methylbenzimidazol-2-yl)butanoic acid
CID 81009059
1-chloro-1,1-difluoro-3-(1-methylbenzimidazol-2-yl)propan-2-ol
CID 112575265

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[(S)-(1-methylbenzimidazol-2-yl)sulfinyl]acetic acid?
The IUPAC name of 2,2-difluoro-2-[(S)-(1-methylbenzimidazol-2-yl)sulfinyl]acetic acid (CID 99983005) is 2,2-difluoro-2-[(S)-(1-methylbenzimidazol-2-yl)sulfinyl]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[(S)-(1-methylbenzimidazol-2-yl)sulfinyl]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[(S)-(1-methylbenzimidazol-2-yl)sulfinyl]acetic acid is Cn1c([S@](=O)C(F)(F)C(=O)O)nc2ccccc21.
What is the InChIKey of 2,2-difluoro-2-[(S)-(1-methylbenzimidazol-2-yl)sulfinyl]acetic acid?
The InChIKey is XCFIWHZYFTUHFV-SFHVURJKSA-N. The full InChI is InChI=1S/C10H8F2N2O3S/c1-14-7-5-3-2-4-6(7)13-9(14)18(17)10(11,12)8(15)16/h2-5H,1H3,(H,15,16)/t18-/m0/s1.
What are the key properties of 2,2-difluoro-2-[(S)-(1-methylbenzimidazol-2-yl)sulfinyl]acetic acid?
2,2-difluoro-2-[(S)-(1-methylbenzimidazol-2-yl)sulfinyl]acetic acid has a molecular weight of 274.25 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[(S)-(1-methylbenzimidazol-2-yl)sulfinyl]acetic acid is sourced from PubChem (CID 99983005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).