(2-nitro-1-pentylsulfanylethyl)benzene

C13H19NO2S — CID 25207858

IUPAC(2-nitro-1-pentylsulfanylethyl)benzene
SMILESCCCCCSC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H19NO2S/c1-2-3-7-10-17-13(11-14(15)16)12-8-5-4-6-9-12/h4-6,8-9,13H,2-3,7,10-11H2,1H3
InChIKeyMPWLLGRDWCKYIA-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.93
Rot. Bonds8

About (2-nitro-1-pentylsulfanylethyl)benzene

(2-nitro-1-pentylsulfanylethyl)benzene (PubChem CID 25207858) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is (2-nitro-1-pentylsulfanylethyl)benzene.

Molecular Properties

Compound Name(2-nitro-1-pentylsulfanylethyl)benzene
PubChem CID25207858
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name(2-nitro-1-pentylsulfanylethyl)benzene
SMILESCCCCCSC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H19NO2S/c1-2-3-7-10-17-13(11-14(15)16)12-8-5-4-6-9-12/h4-6,8-9,13H,2-3,7,10-11H2,1H3
InChIKeyMPWLLGRDWCKYIA-UHFFFAOYSA-N
XLogP3.93
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.93
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 (2-nitro-1-pentylsulfanylethyl)benzene?
The IUPAC name of (2-nitro-1-pentylsulfanylethyl)benzene (CID 25207858) is (2-nitro-1-pentylsulfanylethyl)benzene.
What is the SMILES notation for (2-nitro-1-pentylsulfanylethyl)benzene?
The canonical SMILES for (2-nitro-1-pentylsulfanylethyl)benzene is CCCCCSC(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2-nitro-1-pentylsulfanylethyl)benzene?
The InChIKey is MPWLLGRDWCKYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-3-7-10-17-13(11-14(15)16)12-8-5-4-6-9-12/h4-6,8-9,13H,2-3,7,10-11H2,1H3.
What are the key properties of (2-nitro-1-pentylsulfanylethyl)benzene?
(2-nitro-1-pentylsulfanylethyl)benzene has a molecular weight of 253.37 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-1-pentylsulfanylethyl)benzene is sourced from PubChem (CID 25207858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).