2-[4-fluoro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid

C14H15FN2O2S2 — CID 107297122

IUPAC2-[4-fluoro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2c(F)cccc2n1CC1CCSC1
InChIInChI=1S/C14H15FN2O2S2/c15-10-2-1-3-11-13(10)16-14(21-8-12(18)19)17(11)6-9-4-5-20-7-9/h1-3,9H,4-8H2,(H,18,19)
InChIKeyFNNIXEVBBMSTKJ-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.11
Rot. Bonds5

About 2-[4-fluoro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid

2-[4-fluoro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 107297122) has the molecular formula C14H15FN2O2S2 and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[4-fluoro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-fluoro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID107297122
Molecular FormulaC14H15FN2O2S2
Molecular Weight326.42 g/mol
Exact Mass326.06
IUPAC Name2-[4-fluoro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2c(F)cccc2n1CC1CCSC1
InChIInChI=1S/C14H15FN2O2S2/c15-10-2-1-3-11-13(10)16-14(21-8-12(18)19)17(11)6-9-4-5-20-7-9/h1-3,9H,4-8H2,(H,18,19)
InChIKeyFNNIXEVBBMSTKJ-UHFFFAOYSA-N
XLogP3.11
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 107297137
2-(chloromethyl)-4-fluoro-1-(thiolan-3-ylmethyl)benzimidazole
CID 107297263
2-[3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 107297120
2-(1-cyclopropyl-4-fluorobenzimidazol-2-yl)sulfanylacetic acid
CID 54920837
2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188586
2-[4-fluoro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 60789741
2-[[5-amino-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107298393
2-[[5-ethyl-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107297076
2-(4-fluoro-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 66351948
2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836668
2-[1-(cyclobutylmethyl)-6,7-difluorobenzimidazol-2-yl]sulfanylacetic acid
CID 62531701
2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 66086293

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-fluoro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid (CID 107297122) is 2-[4-fluoro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-fluoro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-fluoro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nc2c(F)cccc2n1CC1CCSC1.
What is the InChIKey of 2-[4-fluoro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is FNNIXEVBBMSTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S2/c15-10-2-1-3-11-13(10)16-14(21-8-12(18)19)17(11)6-9-4-5-20-7-9/h1-3,9H,4-8H2,(H,18,19).
What are the key properties of 2-[4-fluoro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[4-fluoro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 326.42 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 107297122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).