carbamic acid;1,2-oxazol-3-ylmethanethiol

C5H8N2O3S — CID 88739787

IUPACcarbamic acid;1,2-oxazol-3-ylmethanethiol
SMILESNC(=O)O.SCc1ccon1
InChIInChI=1S/C4H5NOS.CH3NO2/c7-3-4-1-2-6-5-4;2-1(3)4/h1-2,7H,3H2;2H2,(H,3,4)
InChIKeyZTWRANUFZPWAAB-UHFFFAOYSA-N
MW176.20 g/mol
LogP0.73
Rot. Bonds1

About carbamic acid;1,2-oxazol-3-ylmethanethiol

carbamic acid;1,2-oxazol-3-ylmethanethiol (PubChem CID 88739787) has the molecular formula C5H8N2O3S and a molecular weight of 176.20 g/mol. Its IUPAC name is carbamic acid;1,2-oxazol-3-ylmethanethiol.

Molecular Properties

Compound Namecarbamic acid;1,2-oxazol-3-ylmethanethiol
PubChem CID88739787
Molecular FormulaC5H8N2O3S
Molecular Weight176.20 g/mol
Exact Mass176.03
IUPAC Namecarbamic acid;1,2-oxazol-3-ylmethanethiol
SMILESNC(=O)O.SCc1ccon1
InChIInChI=1S/C4H5NOS.CH3NO2/c7-3-4-1-2-6-5-4;2-1(3)4/h1-2,7H,3H2;2H2,(H,3,4)
InChIKeyZTWRANUFZPWAAB-UHFFFAOYSA-N
XLogP0.73
TPSA89.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.20
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbamic acid;1,2-oxazol-3-ylmethanethiol?
The IUPAC name of carbamic acid;1,2-oxazol-3-ylmethanethiol (CID 88739787) is carbamic acid;1,2-oxazol-3-ylmethanethiol.
What is the SMILES notation for carbamic acid;1,2-oxazol-3-ylmethanethiol?
The canonical SMILES for carbamic acid;1,2-oxazol-3-ylmethanethiol is NC(=O)O.SCc1ccon1.
What is the InChIKey of carbamic acid;1,2-oxazol-3-ylmethanethiol?
The InChIKey is ZTWRANUFZPWAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NOS.CH3NO2/c7-3-4-1-2-6-5-4;2-1(3)4/h1-2,7H,3H2;2H2,(H,3,4).
What are the key properties of carbamic acid;1,2-oxazol-3-ylmethanethiol?
carbamic acid;1,2-oxazol-3-ylmethanethiol has a molecular weight of 176.20 g/mol, XLogP of 0.73, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;1,2-oxazol-3-ylmethanethiol is sourced from PubChem (CID 88739787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).