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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Related Compounds

(1,2-Oxazol-3-yl)methanesulfonamide
CID 69615604
(1,2-Oxazol-3-yl)methanethiol
CID 15646083
2-((Isoxazol-3-ylmethyl)thio)ethanamine
CID 12923417
1,2-Oxazole-3-carbothialdehyde
CID 22134888
1,2-Oxazol-3-ylmethylsulfanylmethanamine
CID 23334133
3-(Ethylsulfanylmethyl)-1,2-oxazole
CID 59154906
[1,2-Oxazol-3-yl(sulfanyl)methyl]carbamic acid
CID 88721325
[1,2-Oxazol-3-yl(sulfanyl)methyl] carbamate
CID 88739789
1,2-Oxazol-3-ylmethanesulfinate
CID 117710395
N-Methyl-1-(1,2-oxazol-3-yl)methanesulfonamide
CID 124251296
3-(Methylsulfanylmethyl)-1,2-oxazole
CID 126747103
3-(Propan-2-ylsulfanylmethyl)-1,2-oxazole
CID 130651978

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).