4-[2-(4-nitrophenyl)ethyl]thiolan-3-one

C12H13NO3S — CID 83196366

IUPAC4-[2-(4-nitrophenyl)ethyl]thiolan-3-one
SMILESO=C1CSCC1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO3S/c14-12-8-17-7-10(12)4-1-9-2-5-11(6-3-9)13(15)16/h2-3,5-6,10H,1,4,7-8H2
InChIKeyWWTYAHQQAGLSIZ-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.46
Rot. Bonds4

About 4-[2-(4-nitrophenyl)ethyl]thiolan-3-one

4-[2-(4-nitrophenyl)ethyl]thiolan-3-one (PubChem CID 83196366) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-[2-(4-nitrophenyl)ethyl]thiolan-3-one.

Molecular Properties

Compound Name4-[2-(4-nitrophenyl)ethyl]thiolan-3-one
PubChem CID83196366
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name4-[2-(4-nitrophenyl)ethyl]thiolan-3-one
SMILESO=C1CSCC1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO3S/c14-12-8-17-7-10(12)4-1-9-2-5-11(6-3-9)13(15)16/h2-3,5-6,10H,1,4,7-8H2
InChIKeyWWTYAHQQAGLSIZ-UHFFFAOYSA-N
XLogP2.46
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.46
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'}

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Related Compounds

4-[(4-nitrophenyl)methyl]thiolan-3-one
CID 83195434
2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 112717887
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
ethane;1-nitro-4-propylbenzene
CID 123575523
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
1,3-bis[2-(4-nitrophenyl)ethyl]imidazolidin-2-one
CID 171776955
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
3-(4-nitrophenyl)propanoate
CID 6923582
1-[2-(2-chloro-5-propylcyclohexyl)ethyl]-4-nitrobenzene
CID 63461874
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
1-[2-(4-nitrophenyl)ethyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
CID 160593083

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-nitrophenyl)ethyl]thiolan-3-one?
The IUPAC name of 4-[2-(4-nitrophenyl)ethyl]thiolan-3-one (CID 83196366) is 4-[2-(4-nitrophenyl)ethyl]thiolan-3-one.
What is the SMILES notation for 4-[2-(4-nitrophenyl)ethyl]thiolan-3-one?
The canonical SMILES for 4-[2-(4-nitrophenyl)ethyl]thiolan-3-one is O=C1CSCC1CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-(4-nitrophenyl)ethyl]thiolan-3-one?
The InChIKey is WWTYAHQQAGLSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c14-12-8-17-7-10(12)4-1-9-2-5-11(6-3-9)13(15)16/h2-3,5-6,10H,1,4,7-8H2.
What are the key properties of 4-[2-(4-nitrophenyl)ethyl]thiolan-3-one?
4-[2-(4-nitrophenyl)ethyl]thiolan-3-one has a molecular weight of 251.31 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-nitrophenyl)ethyl]thiolan-3-one is sourced from PubChem (CID 83196366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).