2-(5-fluoro-2-sulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid

C9H9FN2O2S — CID 87846068

IUPAC2-(5-fluoro-2-sulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid
SMILESO=C(O)CC1(S)Nc2ccc(F)cc2N1
InChIInChI=1S/C9H9FN2O2S/c10-5-1-2-6-7(3-5)12-9(15,11-6)4-8(13)14/h1-3,11-12,15H,4H2,(H,13,14)
InChIKeyUSWUZFKNWKTCTL-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.72
Rot. Bonds2

About 2-(5-fluoro-2-sulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid

2-(5-fluoro-2-sulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid (PubChem CID 87846068) has the molecular formula C9H9FN2O2S and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-(5-fluoro-2-sulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-fluoro-2-sulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid
PubChem CID87846068
Molecular FormulaC9H9FN2O2S
Molecular Weight228.25 g/mol
Exact Mass228.04
IUPAC Name2-(5-fluoro-2-sulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid
SMILESO=C(O)CC1(S)Nc2ccc(F)cc2N1
InChIInChI=1S/C9H9FN2O2S/c10-5-1-2-6-7(3-5)12-9(15,11-6)4-8(13)14/h1-3,11-12,15H,4H2,(H,13,14)
InChIKeyUSWUZFKNWKTCTL-UHFFFAOYSA-N
XLogP1.72
TPSA61.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(aminomethyl)-7-fluoro-2,3-dihydro-1H-quinolin-4-yl]acetic acid
CID 83912344
2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluoro-1,3-dihydrobenzimidazol-2-yl]acetic acid
CID 69466804
7-fluoro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one
CID 79291567
5-fluoro-3-hydroxy-3-phenacyl-1H-indol-2-one
CID 2944765
2-ethyl-5-fluoro-1,3-dihydroindole-2-carboxylic acid
CID 117193321
2-(7-fluoro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)acetic acid
CID 82093591
2-(7-fluoro-3,4-dihydro-2H-quinoxalin-1-yl)acetic acid
CID 83848758
2-[1-(carboxymethyl)cyclopropyl]-5-fluorobenzoic acid
CID 117348464
2-[1-(5-fluoro-2-methylphenyl)cyclopropyl]acetic acid
CID 84780127
2-(carboxymethylamino)-4-fluorobenzoic acid
CID 19907325
3,3-diethyl-7-fluoro-4,5-dihydro-1H-1,5-benzodiazepin-2-one
CID 113308842
2-(5-fluoro-2-oxo-3-phenyl-1-benzofuran-3-yl)acetic acid
CID 14303494

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-sulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid?
The IUPAC name of 2-(5-fluoro-2-sulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid (CID 87846068) is 2-(5-fluoro-2-sulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid.
What is the SMILES notation for 2-(5-fluoro-2-sulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid?
The canonical SMILES for 2-(5-fluoro-2-sulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid is O=C(O)CC1(S)Nc2ccc(F)cc2N1.
What is the InChIKey of 2-(5-fluoro-2-sulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid?
The InChIKey is USWUZFKNWKTCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O2S/c10-5-1-2-6-7(3-5)12-9(15,11-6)4-8(13)14/h1-3,11-12,15H,4H2,(H,13,14).
What are the key properties of 2-(5-fluoro-2-sulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid?
2-(5-fluoro-2-sulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid has a molecular weight of 228.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-sulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid is sourced from PubChem (CID 87846068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).