(1-but-3-enylsulfanyl-2-nitroethyl)benzene

C12H15NO2S — CID 605789

IUPAC(1-but-3-enylsulfanyl-2-nitroethyl)benzene
SMILESC=CCCSC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H15NO2S/c1-2-3-9-16-12(10-13(14)15)11-7-5-4-6-8-11/h2,4-8,12H,1,3,9-10H2
InChIKeyOODANBUQRYURTF-UHFFFAOYSA-N
MW237.32 g/mol
LogP3.31
Rot. Bonds7

About (1-but-3-enylsulfanyl-2-nitroethyl)benzene

(1-but-3-enylsulfanyl-2-nitroethyl)benzene (PubChem CID 605789) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is (1-but-3-enylsulfanyl-2-nitroethyl)benzene.

Molecular Properties

Compound Name(1-but-3-enylsulfanyl-2-nitroethyl)benzene
PubChem CID605789
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name(1-but-3-enylsulfanyl-2-nitroethyl)benzene
SMILESC=CCCSC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H15NO2S/c1-2-3-9-16-12(10-13(14)15)11-7-5-4-6-8-11/h2,4-8,12H,1,3,9-10H2
InChIKeyOODANBUQRYURTF-UHFFFAOYSA-N
XLogP3.31
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (1-but-3-enylsulfanyl-2-nitroethyl)benzene?
The IUPAC name of (1-but-3-enylsulfanyl-2-nitroethyl)benzene (CID 605789) is (1-but-3-enylsulfanyl-2-nitroethyl)benzene.
What is the SMILES notation for (1-but-3-enylsulfanyl-2-nitroethyl)benzene?
The canonical SMILES for (1-but-3-enylsulfanyl-2-nitroethyl)benzene is C=CCCSC(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (1-but-3-enylsulfanyl-2-nitroethyl)benzene?
The InChIKey is OODANBUQRYURTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-2-3-9-16-12(10-13(14)15)11-7-5-4-6-8-11/h2,4-8,12H,1,3,9-10H2.
What are the key properties of (1-but-3-enylsulfanyl-2-nitroethyl)benzene?
(1-but-3-enylsulfanyl-2-nitroethyl)benzene has a molecular weight of 237.32 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-but-3-enylsulfanyl-2-nitroethyl)benzene is sourced from PubChem (CID 605789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).