2,2-dichloro-1-[3-nitro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone

C17H15Cl2NO3S — CID 162655047

IUPAC2,2-dichloro-1-[3-nitro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone
SMILESCC(C)c1ccc(Sc2ccc(C(=O)C(Cl)Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15Cl2NO3S/c1-10(2)11-3-6-13(7-4-11)24-15-8-5-12(16(21)17(18)19)9-14(15)20(22)23/h3-10,17H,1-2H3
InChIKeyTUWDPQDWLDCZGP-UHFFFAOYSA-N
MW384.28 g/mol
LogP5.86
Rot. Bonds6

About 2,2-dichloro-1-[3-nitro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone

2,2-dichloro-1-[3-nitro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone (PubChem CID 162655047) has the molecular formula C17H15Cl2NO3S and a molecular weight of 384.28 g/mol. Its IUPAC name is 2,2-dichloro-1-[3-nitro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-[3-nitro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone
PubChem CID162655047
Molecular FormulaC17H15Cl2NO3S
Molecular Weight384.28 g/mol
Exact Mass383.01
IUPAC Name2,2-dichloro-1-[3-nitro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone
SMILESCC(C)c1ccc(Sc2ccc(C(=O)C(Cl)Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15Cl2NO3S/c1-10(2)11-3-6-13(7-4-11)24-15-8-5-12(16(21)17(18)19)9-14(15)20(22)23/h3-10,17H,1-2H3
InChIKeyTUWDPQDWLDCZGP-UHFFFAOYSA-N
XLogP5.86
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.28
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2,2-dichloro-1-[3-nitro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone?
The IUPAC name of 2,2-dichloro-1-[3-nitro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone (CID 162655047) is 2,2-dichloro-1-[3-nitro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone.
What is the SMILES notation for 2,2-dichloro-1-[3-nitro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone?
The canonical SMILES for 2,2-dichloro-1-[3-nitro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone is CC(C)c1ccc(Sc2ccc(C(=O)C(Cl)Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2,2-dichloro-1-[3-nitro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone?
The InChIKey is TUWDPQDWLDCZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3S/c1-10(2)11-3-6-13(7-4-11)24-15-8-5-12(16(21)17(18)19)9-14(15)20(22)23/h3-10,17H,1-2H3.
What are the key properties of 2,2-dichloro-1-[3-nitro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone?
2,2-dichloro-1-[3-nitro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone has a molecular weight of 384.28 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-[3-nitro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone is sourced from PubChem (CID 162655047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).