[1,2-oxazol-3-yl(sulfanyl)methyl]carbamic acid

C5H6N2O3S — CID 88721325

IUPAC[1,2-oxazol-3-yl(sulfanyl)methyl]carbamic acid
SMILESO=C(O)NC(S)c1ccon1
InChIInChI=1S/C5H6N2O3S/c8-5(9)6-4(11)3-1-2-10-7-3/h1-2,4,6,11H,(H,8,9)
InChIKeyWRHBTHOTXQDACT-UHFFFAOYSA-N
MW174.18 g/mol
LogP0.87
Rot. Bonds2

About [1,2-oxazol-3-yl(sulfanyl)methyl]carbamic acid

[1,2-oxazol-3-yl(sulfanyl)methyl]carbamic acid (PubChem CID 88721325) has the molecular formula C5H6N2O3S and a molecular weight of 174.18 g/mol. Its IUPAC name is [1,2-oxazol-3-yl(sulfanyl)methyl]carbamic acid.

Molecular Properties

Compound Name[1,2-oxazol-3-yl(sulfanyl)methyl]carbamic acid
PubChem CID88721325
Molecular FormulaC5H6N2O3S
Molecular Weight174.18 g/mol
Exact Mass174.01
IUPAC Name[1,2-oxazol-3-yl(sulfanyl)methyl]carbamic acid
SMILESO=C(O)NC(S)c1ccon1
InChIInChI=1S/C5H6N2O3S/c8-5(9)6-4(11)3-1-2-10-7-3/h1-2,4,6,11H,(H,8,9)
InChIKeyWRHBTHOTXQDACT-UHFFFAOYSA-N
XLogP0.87
TPSA75.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,2-oxazol-3-yl(sulfanyl)methyl]carbamic acid?
The IUPAC name of [1,2-oxazol-3-yl(sulfanyl)methyl]carbamic acid (CID 88721325) is [1,2-oxazol-3-yl(sulfanyl)methyl]carbamic acid.
What is the SMILES notation for [1,2-oxazol-3-yl(sulfanyl)methyl]carbamic acid?
The canonical SMILES for [1,2-oxazol-3-yl(sulfanyl)methyl]carbamic acid is O=C(O)NC(S)c1ccon1.
What is the InChIKey of [1,2-oxazol-3-yl(sulfanyl)methyl]carbamic acid?
The InChIKey is WRHBTHOTXQDACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3S/c8-5(9)6-4(11)3-1-2-10-7-3/h1-2,4,6,11H,(H,8,9).
What are the key properties of [1,2-oxazol-3-yl(sulfanyl)methyl]carbamic acid?
[1,2-oxazol-3-yl(sulfanyl)methyl]carbamic acid has a molecular weight of 174.18 g/mol, XLogP of 0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-oxazol-3-yl(sulfanyl)methyl]carbamic acid is sourced from PubChem (CID 88721325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).