(2-nitro-1-prop-2-enylsulfanylethyl)benzene

C11H13NO2S — CID 568982

IUPAC(2-nitro-1-prop-2-enylsulfanylethyl)benzene
SMILESC=CCSC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C11H13NO2S/c1-2-8-15-11(9-12(13)14)10-6-4-3-5-7-10/h2-7,11H,1,8-9H2
InChIKeyRUNHUJXAJXBDOV-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.92
Rot. Bonds6

About (2-nitro-1-prop-2-enylsulfanylethyl)benzene

(2-nitro-1-prop-2-enylsulfanylethyl)benzene (PubChem CID 568982) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is (2-nitro-1-prop-2-enylsulfanylethyl)benzene.

Molecular Properties

Compound Name(2-nitro-1-prop-2-enylsulfanylethyl)benzene
PubChem CID568982
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name(2-nitro-1-prop-2-enylsulfanylethyl)benzene
SMILESC=CCSC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C11H13NO2S/c1-2-8-15-11(9-12(13)14)10-6-4-3-5-7-10/h2-7,11H,1,8-9H2
InChIKeyRUNHUJXAJXBDOV-UHFFFAOYSA-N
XLogP2.92
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-prop-2-enylsulfanylethyl)benzene?
The IUPAC name of (2-nitro-1-prop-2-enylsulfanylethyl)benzene (CID 568982) is (2-nitro-1-prop-2-enylsulfanylethyl)benzene.
What is the SMILES notation for (2-nitro-1-prop-2-enylsulfanylethyl)benzene?
The canonical SMILES for (2-nitro-1-prop-2-enylsulfanylethyl)benzene is C=CCSC(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2-nitro-1-prop-2-enylsulfanylethyl)benzene?
The InChIKey is RUNHUJXAJXBDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-2-8-15-11(9-12(13)14)10-6-4-3-5-7-10/h2-7,11H,1,8-9H2.
What are the key properties of (2-nitro-1-prop-2-enylsulfanylethyl)benzene?
(2-nitro-1-prop-2-enylsulfanylethyl)benzene has a molecular weight of 223.30 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-1-prop-2-enylsulfanylethyl)benzene is sourced from PubChem (CID 568982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).