4-[(4-nitrophenyl)methyl]thiolan-3-one

C11H11NO3S — CID 83195434

IUPAC4-[(4-nitrophenyl)methyl]thiolan-3-one
SMILESO=C1CSCC1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO3S/c13-11-7-16-6-9(11)5-8-1-3-10(4-2-8)12(14)15/h1-4,9H,5-7H2
InChIKeyZLBFFBNUAPZQIC-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.07
Rot. Bonds3

About 4-[(4-nitrophenyl)methyl]thiolan-3-one

4-[(4-nitrophenyl)methyl]thiolan-3-one (PubChem CID 83195434) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methyl]thiolan-3-one.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methyl]thiolan-3-one
PubChem CID83195434
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name4-[(4-nitrophenyl)methyl]thiolan-3-one
SMILESO=C1CSCC1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO3S/c13-11-7-16-6-9(11)5-8-1-3-10(4-2-8)12(14)15/h1-4,9H,5-7H2
InChIKeyZLBFFBNUAPZQIC-UHFFFAOYSA-N
XLogP2.07
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.07
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-[2-(4-nitrophenyl)ethyl]thiolan-3-one
CID 83196366
4-[(2-chloro-6-nitrophenyl)methyl]thiolan-3-one
CID 83196159
(2S)-2-[(4-nitrophenyl)methyl]aziridine
CID 89033647
1-[(2-methylidenecyclohexyl)methyl]-4-nitrobenzene
CID 54399752
2-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione
CID 158661282
2-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 14903548
(2S)-2-[(4-nitrophenyl)methyl]azetidine
CID 118903404
5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 12830996
6,7-dimethyl-1-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 21064777
cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol
CID 22878261
potassium 2-(4-nitrophenyl)acetate
CID 15261201
1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene
CID 63471047

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methyl]thiolan-3-one?
The IUPAC name of 4-[(4-nitrophenyl)methyl]thiolan-3-one (CID 83195434) is 4-[(4-nitrophenyl)methyl]thiolan-3-one.
What is the SMILES notation for 4-[(4-nitrophenyl)methyl]thiolan-3-one?
The canonical SMILES for 4-[(4-nitrophenyl)methyl]thiolan-3-one is O=C1CSCC1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[(4-nitrophenyl)methyl]thiolan-3-one?
The InChIKey is ZLBFFBNUAPZQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c13-11-7-16-6-9(11)5-8-1-3-10(4-2-8)12(14)15/h1-4,9H,5-7H2.
What are the key properties of 4-[(4-nitrophenyl)methyl]thiolan-3-one?
4-[(4-nitrophenyl)methyl]thiolan-3-one has a molecular weight of 237.28 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methyl]thiolan-3-one is sourced from PubChem (CID 83195434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).