(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid

C10H9NO3S — CID 1132680

IUPAC(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
SMILESC[C@H](Sc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C10H9NO3S/c1-6(9(12)13)15-10-11-7-4-2-3-5-8(7)14-10/h2-6H,1H3,(H,12,13)/t6-/m0/s1
InChIKeyMWCCDEDKPAULRG-LURJTMIESA-N
MW223.25 g/mol
LogP2.39
Rot. Bonds3

About (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid

(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid (PubChem CID 1132680) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
PubChem CID1132680
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Name(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
SMILESC[C@H](Sc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C10H9NO3S/c1-6(9(12)13)15-10-11-7-4-2-3-5-8(7)14-10/h2-6H,1H3,(H,12,13)/t6-/m0/s1
InChIKeyMWCCDEDKPAULRG-LURJTMIESA-N
XLogP2.39
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid
CID 3769169
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one
CID 41473760
3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
CID 79033827
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenylphenyl)propanamide
CID 18075869
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide
CID 46619454
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 23914569
(2S)-1-(1-adamantyl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
CID 8893915
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylpropanamide
CID 7464840
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(difluoromethoxy)phenyl]propanamide
CID 40810410
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7756270

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid?
The IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid (CID 1132680) is (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid.
What is the SMILES notation for (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid?
The canonical SMILES for (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid is C[C@H](Sc1nc2ccccc2o1)C(=O)O.
What is the InChIKey of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid?
The InChIKey is MWCCDEDKPAULRG-LURJTMIESA-N. The full InChI is InChI=1S/C10H9NO3S/c1-6(9(12)13)15-10-11-7-4-2-3-5-8(7)14-10/h2-6H,1H3,(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid?
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid has a molecular weight of 223.25 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid is sourced from PubChem (CID 1132680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).