(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid

C10H9ClN2O2S — CID 36688844

IUPAC(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
SMILESC[C@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)O
InChIInChI=1S/C10H9ClN2O2S/c1-5(9(14)15)16-10-12-7-3-2-6(11)4-8(7)13-10/h2-5H,1H3,(H,12,13)(H,14,15)/t5-/m0/s1
InChIKeyCIWRHZVULSVWEX-YFKPBYRVSA-N
MW256.71 g/mol
LogP2.78
Rot. Bonds3

About (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid

(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid (PubChem CID 36688844) has the molecular formula C10H9ClN2O2S and a molecular weight of 256.71 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
PubChem CID36688844
Molecular FormulaC10H9ClN2O2S
Molecular Weight256.71 g/mol
Exact Mass256.01
IUPAC Name(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
SMILESC[C@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)O
InChIInChI=1S/C10H9ClN2O2S/c1-5(9(14)15)16-10-12-7-3-2-6(11)4-8(7)13-10/h2-5H,1H3,(H,12,13)(H,14,15)/t5-/m0/s1
InChIKeyCIWRHZVULSVWEX-YFKPBYRVSA-N
XLogP2.78
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
The IUPAC name of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid (CID 36688844) is (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid is C[C@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is CIWRHZVULSVWEX-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H9ClN2O2S/c1-5(9(14)15)16-10-12-7-3-2-6(11)4-8(7)13-10/h2-5H,1H3,(H,12,13)(H,14,15)/t5-/m0/s1.
What are the key properties of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 256.71 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 36688844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).