(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid

C13H16N2O2S — CID 751743

IUPAC(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid
SMILESCC[C@H](Sc1nc2ccccc2n1CC)C(=O)O
InChIInChI=1S/C13H16N2O2S/c1-3-11(12(16)17)18-13-14-9-7-5-6-8-10(9)15(13)4-2/h5-8,11H,3-4H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyJYHMGYVPBMLDQO-NSHDSACASA-N
MW264.35 g/mol
LogP3.01
Rot. Bonds5

About (2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid

(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid (PubChem CID 751743) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is (2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid
PubChem CID751743
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid
SMILESCC[C@H](Sc1nc2ccccc2n1CC)C(=O)O
InChIInChI=1S/C13H16N2O2S/c1-3-11(12(16)17)18-13-14-9-7-5-6-8-10(9)15(13)4-2/h5-8,11H,3-4H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyJYHMGYVPBMLDQO-NSHDSACASA-N
XLogP3.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid
CID 40533709
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 46810604
1-ethyl-2-hydroxysulfanylbenzimidazole
CID 143815190
(2S)-N-benzyl-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
CID 40633499
(2S)-N-cyclopropyl-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
CID 7246577
(2S)-1-(4-chlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one
CID 7171396
(2R)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 40716255
N-[(2S)-butan-2-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 7171399
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone
CID 7171382
(2S)-2-(1-propylbenzimidazol-2-yl)sulfanylpropanamide
CID 40730768
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(1-hydroxybutan-2-yl)acetamide
CID 110888361

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid?
The IUPAC name of (2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid (CID 751743) is (2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid is CC[C@H](Sc1nc2ccccc2n1CC)C(=O)O.
What is the InChIKey of (2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid?
The InChIKey is JYHMGYVPBMLDQO-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-3-11(12(16)17)18-13-14-9-7-5-6-8-10(9)15(13)4-2/h5-8,11H,3-4H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid?
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid has a molecular weight of 264.35 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid is sourced from PubChem (CID 751743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).