2-[1-(cyclobutylmethyl)-6,7-difluorobenzimidazol-2-yl]sulfanylacetic acid

C14H14F2N2O2S — CID 62531701

IUPAC2-[1-(cyclobutylmethyl)-6,7-difluorobenzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2ccc(F)c(F)c2n1CC1CCC1
InChIInChI=1S/C14H14F2N2O2S/c15-9-4-5-10-13(12(9)16)18(6-8-2-1-3-8)14(17-10)21-7-11(19)20/h4-5,8H,1-3,6-7H2,(H,19,20)
InChIKeyIFQYYMKLJKBPLU-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.29
Rot. Bonds5

About 2-[1-(cyclobutylmethyl)-6,7-difluorobenzimidazol-2-yl]sulfanylacetic acid

2-[1-(cyclobutylmethyl)-6,7-difluorobenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 62531701) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-[1-(cyclobutylmethyl)-6,7-difluorobenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(cyclobutylmethyl)-6,7-difluorobenzimidazol-2-yl]sulfanylacetic acid
PubChem CID62531701
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Name2-[1-(cyclobutylmethyl)-6,7-difluorobenzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2ccc(F)c(F)c2n1CC1CCC1
InChIInChI=1S/C14H14F2N2O2S/c15-9-4-5-10-13(12(9)16)18(6-8-2-1-3-8)14(17-10)21-7-11(19)20/h4-5,8H,1-3,6-7H2,(H,19,20)
InChIKeyIFQYYMKLJKBPLU-UHFFFAOYSA-N
XLogP3.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-cyclobutyl-6,7-difluorobenzimidazol-2-yl)sulfanylacetic acid
CID 62532208
2-[3-(cyclobutylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 43298853
2-[1-(cyclobutylmethyl)-6-fluoro-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66100974
2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115552054
2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659617
2-(2-chloroethyl)-1-(cyclobutylmethyl)-6,7-difluorobenzimidazole
CID 55086323
2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 66086293
1-(cyclobutylmethyl)-7-fluorobenzimidazole-2-carboxylic acid
CID 124926451
2-[3-(cyclopentylmethyl)-6-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79279614
2-[7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115552115
2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 107297137
2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337722

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclobutylmethyl)-6,7-difluorobenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(cyclobutylmethyl)-6,7-difluorobenzimidazol-2-yl]sulfanylacetic acid (CID 62531701) is 2-[1-(cyclobutylmethyl)-6,7-difluorobenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(cyclobutylmethyl)-6,7-difluorobenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(cyclobutylmethyl)-6,7-difluorobenzimidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nc2ccc(F)c(F)c2n1CC1CCC1.
What is the InChIKey of 2-[1-(cyclobutylmethyl)-6,7-difluorobenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is IFQYYMKLJKBPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c15-9-4-5-10-13(12(9)16)18(6-8-2-1-3-8)14(17-10)21-7-11(19)20/h4-5,8H,1-3,6-7H2,(H,19,20).
What are the key properties of 2-[1-(cyclobutylmethyl)-6,7-difluorobenzimidazol-2-yl]sulfanylacetic acid?
2-[1-(cyclobutylmethyl)-6,7-difluorobenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 312.34 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclobutylmethyl)-6,7-difluorobenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62531701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).