2-[(4,6-difluoro-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid

C10H8F2N2O2S — CID 104570612

IUPAC2-[(4,6-difluoro-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc2c(F)cc(F)cc2[nH]1
InChIInChI=1S/C10H8F2N2O2S/c11-5-1-6(12)10-7(2-5)13-8(14-10)3-17-4-9(15)16/h1-2H,3-4H2,(H,13,14)(H,15,16)
InChIKeyBAIWIMJBOIXJNP-UHFFFAOYSA-N
MW258.25 g/mol
LogP2.16
Rot. Bonds4

About 2-[(4,6-difluoro-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid

2-[(4,6-difluoro-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid (PubChem CID 104570612) has the molecular formula C10H8F2N2O2S and a molecular weight of 258.25 g/mol. Its IUPAC name is 2-[(4,6-difluoro-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4,6-difluoro-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid
PubChem CID104570612
Molecular FormulaC10H8F2N2O2S
Molecular Weight258.25 g/mol
Exact Mass258.03
IUPAC Name2-[(4,6-difluoro-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc2c(F)cc(F)cc2[nH]1
InChIInChI=1S/C10H8F2N2O2S/c11-5-1-6(12)10-7(2-5)13-8(14-10)3-17-4-9(15)16/h1-2H,3-4H2,(H,13,14)(H,15,16)
InChIKeyBAIWIMJBOIXJNP-UHFFFAOYSA-N
XLogP2.16
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4,6-difluoro-1H-benzimidazol-2-yl)propan-1-ol
CID 81463474
2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid
CID 104570586
4,6-difluoro-2-(2,2,2-trifluoroethoxymethyl)-1H-benzimidazole
CID 103208892
4-(4,6-difluoro-1H-benzimidazol-2-yl)-1H-imidazole-5-carboxylic acid
CID 136991657
2-(1,4-diazepan-1-ylmethyl)-4,6-difluoro-1H-benzimidazole
CID 81449105
N-[2-(4,6-difluoro-1H-benzimidazol-2-yl)ethyl]propan-2-amine
CID 81449443
4-[4-[(4,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]benzoic acid
CID 167868713
4,6-difluoro-2-iodo-1H-benzimidazole
CID 143699120
4,6-difluoro-2-(3-methoxy-2-methylpropyl)-1H-benzimidazole
CID 81463285
6-fluoro-2-[(4-fluorophenyl)methyl]-1H-benzimidazole-4-carboxylic acid
CID 103435877
2-(2-bromo-6-fluoro-1H-benzimidazol-4-yl)acetic acid
CID 131501525
(4,6-difluoro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 11778395

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-difluoro-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(4,6-difluoro-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid (CID 104570612) is 2-[(4,6-difluoro-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(4,6-difluoro-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(4,6-difluoro-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid is O=C(O)CSCc1nc2c(F)cc(F)cc2[nH]1.
What is the InChIKey of 2-[(4,6-difluoro-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid?
The InChIKey is BAIWIMJBOIXJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O2S/c11-5-1-6(12)10-7(2-5)13-8(14-10)3-17-4-9(15)16/h1-2H,3-4H2,(H,13,14)(H,15,16).
What are the key properties of 2-[(4,6-difluoro-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid?
2-[(4,6-difluoro-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid has a molecular weight of 258.25 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-difluoro-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 104570612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).