2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethylcarbamic acid

C8H12N2O3S — CID 54378791

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethylcarbamic acid
SMILESCc1nc(SCCNC(=O)O)oc1C
InChIInChI=1S/C8H12N2O3S/c1-5-6(2)13-8(10-5)14-4-3-9-7(11)12/h9H,3-4H2,1-2H3,(H,11,12)
InChIKeyNLCCOGFNJYQCNT-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.65
Rot. Bonds4

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethylcarbamic acid

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethylcarbamic acid (PubChem CID 54378791) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethylcarbamic acid
PubChem CID54378791
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethylcarbamic acid
SMILESCc1nc(SCCNC(=O)O)oc1C
InChIInChI=1S/C8H12N2O3S/c1-5-6(2)13-8(10-5)14-4-3-9-7(11)12/h9H,3-4H2,1-2H3,(H,11,12)
InChIKeyNLCCOGFNJYQCNT-UHFFFAOYSA-N
XLogP1.65
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4,5-Dimethyl-1,3-oxazol-2-YL)sulfanyl]acetic acid
CID 6485555
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 47025888
2,2,2-trifluoroethyl N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]carbamate
CID 56826249
N-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide
CID 71917028
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluoroacetic acid
CID 106920939
3-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-2-amine
CID 106922177
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine
CID 106922204
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,1,1-trifluoropentan-3-amine
CID 106922322
3-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine
CID 106923886
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine
CID 106923913
N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine
CID 106925967
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 113893957

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethylcarbamic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethylcarbamic acid (CID 54378791) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethylcarbamic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethylcarbamic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethylcarbamic acid is Cc1nc(SCCNC(=O)O)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethylcarbamic acid?
The InChIKey is NLCCOGFNJYQCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-5-6(2)13-8(10-5)14-4-3-9-7(11)12/h9H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethylcarbamic acid?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethylcarbamic acid has a molecular weight of 216.26 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethylcarbamic acid is sourced from PubChem (CID 54378791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).