ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate

C11H11NO3S — CID 121221429

IUPACethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate
SMILESCCOC(=O)C(S)c1nc2ccccc2o1
InChIInChI=1S/C11H11NO3S/c1-2-14-11(13)9(16)10-12-7-5-3-4-6-8(7)15-10/h3-6,9,16H,2H2,1H3
InChIKeyGCAVOWOWHVONLL-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.36
Rot. Bonds3

About ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate

ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate (PubChem CID 121221429) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate
PubChem CID121221429
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Nameethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate
SMILESCCOC(=O)C(S)c1nc2ccccc2o1
InChIInChI=1S/C11H11NO3S/c1-2-14-11(13)9(16)10-12-7-5-3-4-6-8(7)15-10/h3-6,9,16H,2H2,1H3
InChIKeyGCAVOWOWHVONLL-UHFFFAOYSA-N
XLogP2.36
TPSA52.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-heptan-4-yl-1,3-benzoxazole
CID 71228130
(2S)-2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-ol
CID 59918149
3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine
CID 173413342
(2S)-2-amino-1-(1,3-benzoxazol-2-yl)butan-1-ol
CID 11665617
ethyl 2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-isocyanoacetate
CID 156623555
2-(1,3-benzoxazol-2-yl)butanebis(thioic S-acid);bis(octan-1-amine)
CID 173413325
[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid
CID 22054113
1-O-ethyl 4-O-methyl (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioate
CID 640725
ethyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzoxazol-5-yl)acetate
CID 117412349
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid
CID 66853727
zinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate)
CID 88687444

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate?
The IUPAC name of ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate (CID 121221429) is ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate.
What is the SMILES notation for ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate?
The canonical SMILES for ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate is CCOC(=O)C(S)c1nc2ccccc2o1.
What is the InChIKey of ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate?
The InChIKey is GCAVOWOWHVONLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-2-14-11(13)9(16)10-12-7-5-3-4-6-8(7)15-10/h3-6,9,16H,2H2,1H3.
What are the key properties of ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate?
ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate has a molecular weight of 237.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate is sourced from PubChem (CID 121221429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).