ethane;2-(1,3-thiazol-2-yl)ethyl nitrate

C7H12N2O3S — CID 143199743

IUPACethane;2-(1,3-thiazol-2-yl)ethyl nitrate
SMILESCC.O=[N+]([O-])OCCc1nccs1
InChIInChI=1S/C5H6N2O3S.C2H6/c8-7(9)10-3-1-5-6-2-4-11-5;1-2/h2,4H,1,3H2;1-2H3
InChIKeyAKUPFFXNPKBAJL-UHFFFAOYSA-N
MW204.25 g/mol
LogP1.92
Rot. Bonds4

About ethane;2-(1,3-thiazol-2-yl)ethyl nitrate

ethane;2-(1,3-thiazol-2-yl)ethyl nitrate (PubChem CID 143199743) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is ethane;2-(1,3-thiazol-2-yl)ethyl nitrate.

Molecular Properties

Compound Nameethane;2-(1,3-thiazol-2-yl)ethyl nitrate
PubChem CID143199743
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Nameethane;2-(1,3-thiazol-2-yl)ethyl nitrate
SMILESCC.O=[N+]([O-])OCCc1nccs1
InChIInChI=1S/C5H6N2O3S.C2H6/c8-7(9)10-3-1-5-6-2-4-11-5;1-2/h2,4H,1,3H2;1-2H3
InChIKeyAKUPFFXNPKBAJL-UHFFFAOYSA-N
XLogP1.92
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(1,3-thiazol-2-yl)ethyl nitrate?
The IUPAC name of ethane;2-(1,3-thiazol-2-yl)ethyl nitrate (CID 143199743) is ethane;2-(1,3-thiazol-2-yl)ethyl nitrate.
What is the SMILES notation for ethane;2-(1,3-thiazol-2-yl)ethyl nitrate?
The canonical SMILES for ethane;2-(1,3-thiazol-2-yl)ethyl nitrate is CC.O=[N+]([O-])OCCc1nccs1.
What is the InChIKey of ethane;2-(1,3-thiazol-2-yl)ethyl nitrate?
The InChIKey is AKUPFFXNPKBAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3S.C2H6/c8-7(9)10-3-1-5-6-2-4-11-5;1-2/h2,4H,1,3H2;1-2H3.
What are the key properties of ethane;2-(1,3-thiazol-2-yl)ethyl nitrate?
ethane;2-(1,3-thiazol-2-yl)ethyl nitrate has a molecular weight of 204.25 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(1,3-thiazol-2-yl)ethyl nitrate is sourced from PubChem (CID 143199743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).