2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile

C11H12N2O3S — CID 115501655

IUPAC2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile
SMILESCOCCCSc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H12N2O3S/c1-16-5-2-6-17-11-4-3-10(13(14)15)7-9(11)8-12/h3-4,7H,2,5-6H2,1H3
InChIKeyOCEPTBHNFUKXRZ-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.60
Rot. Bonds6

About 2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile

2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile (PubChem CID 115501655) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile
PubChem CID115501655
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile
SMILESCOCCCSc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H12N2O3S/c1-16-5-2-6-17-11-4-3-10(13(14)15)7-9(11)8-12/h3-4,7H,2,5-6H2,1H3
InChIKeyOCEPTBHNFUKXRZ-UHFFFAOYSA-N
XLogP2.60
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile
CID 66126343
2-ethylsulfanyl-5-nitrobenzonitrile
CID 57448181
2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile
CID 133311598
5-bromo-2-(2-methoxyethylsulfanyl)benzonitrile
CID 114893432
2-methoxy-1-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-nitrobenzene
CID 121255451
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile
CID 9337150
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile
CID 82948697
N'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide
CID 77008653
2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile
CID 115501754
2-chloro-4-(3-methoxypropylsulfanyl)benzonitrile
CID 63857733
2-butylsulfanyl-5-nitroaniline
CID 62508477

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile?
The IUPAC name of 2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile (CID 115501655) is 2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile is COCCCSc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile?
The InChIKey is OCEPTBHNFUKXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-16-5-2-6-17-11-4-3-10(13(14)15)7-9(11)8-12/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile?
2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile has a molecular weight of 252.29 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile is sourced from PubChem (CID 115501655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).