1-(1-butylsulfanyl-2-nitrobutyl)-4-chlorobenzene

C14H20ClNO2S — CID 11426599

IUPAC1-(1-butylsulfanyl-2-nitrobutyl)-4-chlorobenzene
SMILESCCCCSC(c1ccc(Cl)cc1)C(CC)[N+](=O)[O-]
InChIInChI=1S/C14H20ClNO2S/c1-3-5-10-19-14(13(4-2)16(17)18)11-6-8-12(15)9-7-11/h6-9,13-14H,3-5,10H2,1-2H3
InChIKeyMTOUIVUXDXRSNW-UHFFFAOYSA-N
MW301.84 g/mol
LogP4.97
Rot. Bonds8

About 1-(1-butylsulfanyl-2-nitrobutyl)-4-chlorobenzene

1-(1-butylsulfanyl-2-nitrobutyl)-4-chlorobenzene (PubChem CID 11426599) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is 1-(1-butylsulfanyl-2-nitrobutyl)-4-chlorobenzene.

Molecular Properties

Compound Name1-(1-butylsulfanyl-2-nitrobutyl)-4-chlorobenzene
PubChem CID11426599
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Name1-(1-butylsulfanyl-2-nitrobutyl)-4-chlorobenzene
SMILESCCCCSC(c1ccc(Cl)cc1)C(CC)[N+](=O)[O-]
InChIInChI=1S/C14H20ClNO2S/c1-3-5-10-19-14(13(4-2)16(17)18)11-6-8-12(15)9-7-11/h6-9,13-14H,3-5,10H2,1-2H3
InChIKeyMTOUIVUXDXRSNW-UHFFFAOYSA-N
XLogP4.97
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-(1-butylsulfanyl-2-nitrobutyl)-4-chlorobenzene?
The IUPAC name of 1-(1-butylsulfanyl-2-nitrobutyl)-4-chlorobenzene (CID 11426599) is 1-(1-butylsulfanyl-2-nitrobutyl)-4-chlorobenzene.
What is the SMILES notation for 1-(1-butylsulfanyl-2-nitrobutyl)-4-chlorobenzene?
The canonical SMILES for 1-(1-butylsulfanyl-2-nitrobutyl)-4-chlorobenzene is CCCCSC(c1ccc(Cl)cc1)C(CC)[N+](=O)[O-].
What is the InChIKey of 1-(1-butylsulfanyl-2-nitrobutyl)-4-chlorobenzene?
The InChIKey is MTOUIVUXDXRSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-3-5-10-19-14(13(4-2)16(17)18)11-6-8-12(15)9-7-11/h6-9,13-14H,3-5,10H2,1-2H3.
What are the key properties of 1-(1-butylsulfanyl-2-nitrobutyl)-4-chlorobenzene?
1-(1-butylsulfanyl-2-nitrobutyl)-4-chlorobenzene has a molecular weight of 301.84 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butylsulfanyl-2-nitrobutyl)-4-chlorobenzene is sourced from PubChem (CID 11426599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).