2-(4,6-difluoro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid

C14H16F2N2O2S — CID 115508515

IUPAC2-(4,6-difluoro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid
SMILESCCC(CC)n1c(SCC(=O)O)nc2c(F)cc(F)cc21
InChIInChI=1S/C14H16F2N2O2S/c1-3-9(4-2)18-11-6-8(15)5-10(16)13(11)17-14(18)21-7-12(19)20/h5-6,9H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyJNHXFOHZMIEAOS-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.85
Rot. Bonds6

About 2-(4,6-difluoro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid

2-(4,6-difluoro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid (PubChem CID 115508515) has the molecular formula C14H16F2N2O2S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-(4,6-difluoro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4,6-difluoro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid
PubChem CID115508515
Molecular FormulaC14H16F2N2O2S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-(4,6-difluoro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid
SMILESCCC(CC)n1c(SCC(=O)O)nc2c(F)cc(F)cc21
InChIInChI=1S/C14H16F2N2O2S/c1-3-9(4-2)18-11-6-8(15)5-10(16)13(11)17-14(18)21-7-12(19)20/h5-6,9H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyJNHXFOHZMIEAOS-UHFFFAOYSA-N
XLogP3.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(dimethylamino)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid
CID 83018087
2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470232
2-[1-(2,2-dimethylcyclopropyl)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid
CID 115508529
2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 61472464
2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470290
2-[4-chloro-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836712
2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 82940270
2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid
CID 66087264
2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 43659654
2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 61463776
2-[1-(1-cyclopropylethyl)-5-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 43661385
2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470265

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-difluoro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(4,6-difluoro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid (CID 115508515) is 2-(4,6-difluoro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(4,6-difluoro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(4,6-difluoro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid is CCC(CC)n1c(SCC(=O)O)nc2c(F)cc(F)cc21.
What is the InChIKey of 2-(4,6-difluoro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid?
The InChIKey is JNHXFOHZMIEAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O2S/c1-3-9(4-2)18-11-6-8(15)5-10(16)13(11)17-14(18)21-7-12(19)20/h5-6,9H,3-4,7H2,1-2H3,(H,19,20).
What are the key properties of 2-(4,6-difluoro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid?
2-(4,6-difluoro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid has a molecular weight of 314.36 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-difluoro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 115508515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).