4-chloro-2-nitro-1-(4-propan-2-ylphenyl)sulfanylbenzene

C15H14ClNO2S — CID 118723743

IUPAC4-chloro-2-nitro-1-(4-propan-2-ylphenyl)sulfanylbenzene
SMILESCC(C)c1ccc(Sc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14ClNO2S/c1-10(2)11-3-6-13(7-4-11)20-15-8-5-12(16)9-14(15)17(18)19/h3-10H,1-2H3
InChIKeyVAIGRMBXHQTXIW-UHFFFAOYSA-N
MW307.80 g/mol
LogP5.52
Rot. Bonds4

About 4-chloro-2-nitro-1-(4-propan-2-ylphenyl)sulfanylbenzene

4-chloro-2-nitro-1-(4-propan-2-ylphenyl)sulfanylbenzene (PubChem CID 118723743) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 4-chloro-2-nitro-1-(4-propan-2-ylphenyl)sulfanylbenzene.

Molecular Properties

Compound Name4-chloro-2-nitro-1-(4-propan-2-ylphenyl)sulfanylbenzene
PubChem CID118723743
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name4-chloro-2-nitro-1-(4-propan-2-ylphenyl)sulfanylbenzene
SMILESCC(C)c1ccc(Sc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14ClNO2S/c1-10(2)11-3-6-13(7-4-11)20-15-8-5-12(16)9-14(15)17(18)19/h3-10H,1-2H3
InChIKeyVAIGRMBXHQTXIW-UHFFFAOYSA-N
XLogP5.52
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.80
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-1-(4-propan-2-ylphenyl)sulfanylbenzene?
The IUPAC name of 4-chloro-2-nitro-1-(4-propan-2-ylphenyl)sulfanylbenzene (CID 118723743) is 4-chloro-2-nitro-1-(4-propan-2-ylphenyl)sulfanylbenzene.
What is the SMILES notation for 4-chloro-2-nitro-1-(4-propan-2-ylphenyl)sulfanylbenzene?
The canonical SMILES for 4-chloro-2-nitro-1-(4-propan-2-ylphenyl)sulfanylbenzene is CC(C)c1ccc(Sc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-2-nitro-1-(4-propan-2-ylphenyl)sulfanylbenzene?
The InChIKey is VAIGRMBXHQTXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c1-10(2)11-3-6-13(7-4-11)20-15-8-5-12(16)9-14(15)17(18)19/h3-10H,1-2H3.
What are the key properties of 4-chloro-2-nitro-1-(4-propan-2-ylphenyl)sulfanylbenzene?
4-chloro-2-nitro-1-(4-propan-2-ylphenyl)sulfanylbenzene has a molecular weight of 307.80 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-1-(4-propan-2-ylphenyl)sulfanylbenzene is sourced from PubChem (CID 118723743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).