3-nitro-5-(4-sulfanylbut-1-enyl)benzonitrile

C11H10N2O2S — CID 170478938

IUPAC3-nitro-5-(4-sulfanylbut-1-enyl)benzonitrile
SMILESN#Cc1cc(C=CCCS)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H10N2O2S/c12-8-10-5-9(3-1-2-4-16)6-11(7-10)13(14)15/h1,3,5-7,16H,2,4H2
InChIKeyDTVNGJDWAPSHRK-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.80
Rot. Bonds4

About 3-nitro-5-(4-sulfanylbut-1-enyl)benzonitrile

3-nitro-5-(4-sulfanylbut-1-enyl)benzonitrile (PubChem CID 170478938) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-nitro-5-(4-sulfanylbut-1-enyl)benzonitrile.

Molecular Properties

Compound Name3-nitro-5-(4-sulfanylbut-1-enyl)benzonitrile
PubChem CID170478938
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name3-nitro-5-(4-sulfanylbut-1-enyl)benzonitrile
SMILESN#Cc1cc(C=CCCS)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H10N2O2S/c12-8-10-5-9(3-1-2-4-16)6-11(7-10)13(14)15/h1,3,5-7,16H,2,4H2
InChIKeyDTVNGJDWAPSHRK-UHFFFAOYSA-N
XLogP2.80
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile
CID 170800296
3-(4-azidobut-1-enyl)-5-nitrobenzonitrile
CID 170485877
3-(2-cyanoethenyl)-5-nitrobenzonitrile
CID 169483975
3-nitro-5-(4-sulfanylbut-1-enyl)benzamide
CID 170479201
3,5-dinitrobenzonitrile
CID 20062
1,3-dinitro-5-[(E)-octadec-1-enyl]benzene
CID 11395996
3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde
CID 170498120
4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol
CID 170478924
4-(3-methyl-5-nitrophenyl)but-3-en-1-ol
CID 170477002
4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol
CID 170478776
2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid
CID 170479257
1-(4-chlorobut-1-enyl)-3-methoxy-5-nitrobenzene
CID 170499806

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-(4-sulfanylbut-1-enyl)benzonitrile?
The IUPAC name of 3-nitro-5-(4-sulfanylbut-1-enyl)benzonitrile (CID 170478938) is 3-nitro-5-(4-sulfanylbut-1-enyl)benzonitrile.
What is the SMILES notation for 3-nitro-5-(4-sulfanylbut-1-enyl)benzonitrile?
The canonical SMILES for 3-nitro-5-(4-sulfanylbut-1-enyl)benzonitrile is N#Cc1cc(C=CCCS)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-(4-sulfanylbut-1-enyl)benzonitrile?
The InChIKey is DTVNGJDWAPSHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c12-8-10-5-9(3-1-2-4-16)6-11(7-10)13(14)15/h1,3,5-7,16H,2,4H2.
What are the key properties of 3-nitro-5-(4-sulfanylbut-1-enyl)benzonitrile?
3-nitro-5-(4-sulfanylbut-1-enyl)benzonitrile has a molecular weight of 234.28 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(4-sulfanylbut-1-enyl)benzonitrile is sourced from PubChem (CID 170478938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).