4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile

C11H11ClN2O2S — CID 66137883

IUPAC4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile
SMILESCC(CCCl)Sc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O2S/c1-8(4-5-12)17-11-3-2-9(7-13)6-10(11)14(15)16/h2-3,6,8H,4-5H2,1H3
InChIKeyICSIKQJYDTXWTR-UHFFFAOYSA-N
MW270.74 g/mol
LogP3.58
Rot. Bonds5

About 4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile

4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile (PubChem CID 66137883) has the molecular formula C11H11ClN2O2S and a molecular weight of 270.74 g/mol. Its IUPAC name is 4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile
PubChem CID66137883
Molecular FormulaC11H11ClN2O2S
Molecular Weight270.74 g/mol
Exact Mass270.02
IUPAC Name4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile
SMILESCC(CCCl)Sc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O2S/c1-8(4-5-12)17-11-3-2-9(7-13)6-10(11)14(15)16/h2-3,6,8H,4-5H2,1H3
InChIKeyICSIKQJYDTXWTR-UHFFFAOYSA-N
XLogP3.58
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene
CID 66136311
3-nitro-4-pyridin-4-ylsulfanylbenzonitrile
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4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile
CID 5077347
4-(dichloromethyl)-3-nitrobenzonitrile
CID 14468232
N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide
CID 135083403
3-nitro-4-(1-oxopropan-2-yl)benzonitrile
CID 134639457
4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile
CID 10684609
2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid
CID 105354884
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278
4-amino-3-nitrobenzonitrile
CID 595901
4-(difluoromethyl)-3-nitrobenzonitrile
CID 96536478

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile?
The IUPAC name of 4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile (CID 66137883) is 4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile?
The canonical SMILES for 4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile is CC(CCCl)Sc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile?
The InChIKey is ICSIKQJYDTXWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S/c1-8(4-5-12)17-11-3-2-9(7-13)6-10(11)14(15)16/h2-3,6,8H,4-5H2,1H3.
What are the key properties of 4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile?
4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile has a molecular weight of 270.74 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile is sourced from PubChem (CID 66137883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).