[1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate

C13H13NO7S — CID 70459442

IUPAC[1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate
SMILESCCC(OC(=O)O)C(OC(=O)O)Sc1nc2ccccc2o1
InChIInChI=1S/C13H13NO7S/c1-2-8(20-12(15)16)10(21-13(17)18)22-11-14-7-5-3-4-6-9(7)19-11/h3-6,8,10H,2H2,1H3,(H,15,16)(H,17,18)
InChIKeyYYXQRNDGZXZRTP-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.41
Rot. Bonds6

About [1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate

[1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate (PubChem CID 70459442) has the molecular formula C13H13NO7S and a molecular weight of 327.31 g/mol. Its IUPAC name is [1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate
PubChem CID70459442
Molecular FormulaC13H13NO7S
Molecular Weight327.31 g/mol
Exact Mass327.04
IUPAC Name[1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate
SMILESCCC(OC(=O)O)C(OC(=O)O)Sc1nc2ccccc2o1
InChIInChI=1S/C13H13NO7S/c1-2-8(20-12(15)16)10(21-13(17)18)22-11-14-7-5-3-4-6-9(7)19-11/h3-6,8,10H,2H2,1H3,(H,15,16)(H,17,18)
InChIKeyYYXQRNDGZXZRTP-UHFFFAOYSA-N
XLogP3.41
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
4-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,3-dicarboxyoxypropyl]benzoic acid
CID 70459027
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc
CID 70410928
2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid
CID 3769169
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate
CID 2887367
3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine
CID 43530609
4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpentan-2-amine
CID 64702681
3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid
CID 3108359
4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid
CID 64711271
3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
CID 79033827

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate?
The IUPAC name of [1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate (CID 70459442) is [1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate.
What is the SMILES notation for [1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate?
The canonical SMILES for [1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate is CCC(OC(=O)O)C(OC(=O)O)Sc1nc2ccccc2o1.
What is the InChIKey of [1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate?
The InChIKey is YYXQRNDGZXZRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO7S/c1-2-8(20-12(15)16)10(21-13(17)18)22-11-14-7-5-3-4-6-9(7)19-11/h3-6,8,10H,2H2,1H3,(H,15,16)(H,17,18).
What are the key properties of [1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate?
[1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate has a molecular weight of 327.31 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate is sourced from PubChem (CID 70459442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).