4-[(2-chloro-6-nitrophenyl)methyl]thiolan-3-one

C11H10ClNO3S — CID 83196159

IUPAC4-[(2-chloro-6-nitrophenyl)methyl]thiolan-3-one
SMILESO=C1CSCC1Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO3S/c12-9-2-1-3-10(13(15)16)8(9)4-7-5-17-6-11(7)14/h1-3,7H,4-6H2
InChIKeyJUDKRXVWQGPPJE-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.72
Rot. Bonds3

About 4-[(2-chloro-6-nitrophenyl)methyl]thiolan-3-one

4-[(2-chloro-6-nitrophenyl)methyl]thiolan-3-one (PubChem CID 83196159) has the molecular formula C11H10ClNO3S and a molecular weight of 271.72 g/mol. Its IUPAC name is 4-[(2-chloro-6-nitrophenyl)methyl]thiolan-3-one.

Molecular Properties

Compound Name4-[(2-chloro-6-nitrophenyl)methyl]thiolan-3-one
PubChem CID83196159
Molecular FormulaC11H10ClNO3S
Molecular Weight271.72 g/mol
Exact Mass271.01
IUPAC Name4-[(2-chloro-6-nitrophenyl)methyl]thiolan-3-one
SMILESO=C1CSCC1Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO3S/c12-9-2-1-3-10(13(15)16)8(9)4-7-5-17-6-11(7)14/h1-3,7H,4-6H2
InChIKeyJUDKRXVWQGPPJE-UHFFFAOYSA-N
XLogP2.72
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.72
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

2-[(2-chloro-6-nitrophenyl)methyl]-4-propylcyclohexan-1-one
CID 63747176
1-(2-chloro-6-nitrophenyl)-2-methylpropan-2-amine
CID 65015630
1-bromo-2-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 63745151
1-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene
CID 63747195
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine
CID 63746985
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
1-chloro-2-methyl-3-nitrobenzene
CID 6740
N-[(2-chloro-6-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79358443
1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene
CID 64717747
1-chloro-3-nitro-2-(phenoxymethyl)benzene
CID 64765077
4-(2-chloro-6-nitrophenyl)-3-methylbutan-2-amine
CID 63745133

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-nitrophenyl)methyl]thiolan-3-one?
The IUPAC name of 4-[(2-chloro-6-nitrophenyl)methyl]thiolan-3-one (CID 83196159) is 4-[(2-chloro-6-nitrophenyl)methyl]thiolan-3-one.
What is the SMILES notation for 4-[(2-chloro-6-nitrophenyl)methyl]thiolan-3-one?
The canonical SMILES for 4-[(2-chloro-6-nitrophenyl)methyl]thiolan-3-one is O=C1CSCC1Cc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-chloro-6-nitrophenyl)methyl]thiolan-3-one?
The InChIKey is JUDKRXVWQGPPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3S/c12-9-2-1-3-10(13(15)16)8(9)4-7-5-17-6-11(7)14/h1-3,7H,4-6H2.
What are the key properties of 4-[(2-chloro-6-nitrophenyl)methyl]thiolan-3-one?
4-[(2-chloro-6-nitrophenyl)methyl]thiolan-3-one has a molecular weight of 271.72 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-nitrophenyl)methyl]thiolan-3-one is sourced from PubChem (CID 83196159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).