2-thiophen-2-ylethyl nitrate

C6H7NO3S — CID 54344199

IUPAC2-thiophen-2-ylethyl nitrate
SMILESO=[N+]([O-])OCCc1cccs1
InChIInChI=1S/C6H7NO3S/c8-7(9)10-4-3-6-2-1-5-11-6/h1-2,5H,3-4H2
InChIKeyUBCXIBAKCJCMTQ-UHFFFAOYSA-N
MW173.19 g/mol
LogP1.50
Rot. Bonds4

About 2-thiophen-2-ylethyl nitrate

2-thiophen-2-ylethyl nitrate (PubChem CID 54344199) has the molecular formula C6H7NO3S and a molecular weight of 173.19 g/mol. Its IUPAC name is 2-thiophen-2-ylethyl nitrate.

Molecular Properties

Compound Name2-thiophen-2-ylethyl nitrate
PubChem CID54344199
Molecular FormulaC6H7NO3S
Molecular Weight173.19 g/mol
Exact Mass173.01
IUPAC Name2-thiophen-2-ylethyl nitrate
SMILESO=[N+]([O-])OCCc1cccs1
InChIInChI=1S/C6H7NO3S/c8-7(9)10-4-3-6-2-1-5-11-6/h1-2,5H,3-4H2
InChIKeyUBCXIBAKCJCMTQ-UHFFFAOYSA-N
XLogP1.50
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-thiophen-2-ylethyl nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-thiophen-2-ylethoxysilane
CID 154346669
2-thiophen-2-ylethyl sulfite
CID 175017733
2-thiophen-2-ylethyl 4-nitrobenzenesulfonate
CID 59356725
[3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol
CID 63773650
ethane;2-(1,3-thiazol-2-yl)ethyl nitrate
CID 143199743
(2R)-2-(2-thiophen-2-ylethoxy)propanoic acid
CID 104875253
5-bromo-3-nitro-2-(2-thiophen-2-ylethoxy)pyridine
CID 54966722
2-[2-[(2-fluoro-3-nitrophenyl)methoxy]ethyl]thiophene
CID 107348714
N-methyl-2-nitro-3-(2-thiophen-2-ylethoxy)aniline
CID 80873067
2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate
CID 107167083
3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile
CID 112688054
2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene
CID 113335363

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylethyl nitrate?
The IUPAC name of 2-thiophen-2-ylethyl nitrate (CID 54344199) is 2-thiophen-2-ylethyl nitrate.
What is the SMILES notation for 2-thiophen-2-ylethyl nitrate?
The canonical SMILES for 2-thiophen-2-ylethyl nitrate is O=[N+]([O-])OCCc1cccs1.
What is the InChIKey of 2-thiophen-2-ylethyl nitrate?
The InChIKey is UBCXIBAKCJCMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S/c8-7(9)10-4-3-6-2-1-5-11-6/h1-2,5H,3-4H2.
What are the key properties of 2-thiophen-2-ylethyl nitrate?
2-thiophen-2-ylethyl nitrate has a molecular weight of 173.19 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylethyl nitrate is sourced from PubChem (CID 54344199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).