2-chloro-1-[3-(2-methylpropylsulfanyl)phenoxy]-4-nitrobenzene

C16H16ClNO3S — CID 68669757

IUPAC2-chloro-1-[3-(2-methylpropylsulfanyl)phenoxy]-4-nitrobenzene
SMILESCC(C)CSc1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C16H16ClNO3S/c1-11(2)10-22-14-5-3-4-13(9-14)21-16-7-6-12(18(19)20)8-15(16)17/h3-9,11H,10H2,1-2H3
InChIKeyCIAWAHXAKPWQPR-UHFFFAOYSA-N
MW337.83 g/mol
LogP5.79
Rot. Bonds6

About 2-chloro-1-[3-(2-methylpropylsulfanyl)phenoxy]-4-nitrobenzene

2-chloro-1-[3-(2-methylpropylsulfanyl)phenoxy]-4-nitrobenzene (PubChem CID 68669757) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is 2-chloro-1-[3-(2-methylpropylsulfanyl)phenoxy]-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-[3-(2-methylpropylsulfanyl)phenoxy]-4-nitrobenzene
PubChem CID68669757
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Name2-chloro-1-[3-(2-methylpropylsulfanyl)phenoxy]-4-nitrobenzene
SMILESCC(C)CSc1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C16H16ClNO3S/c1-11(2)10-22-14-5-3-4-13(9-14)21-16-7-6-12(18(19)20)8-15(16)17/h3-9,11H,10H2,1-2H3
InChIKeyCIAWAHXAKPWQPR-UHFFFAOYSA-N
XLogP5.79
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.83
LogP ≤ 55.79
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-chloro-4-nitro-1-(3-propan-2-ylsulfonylphenoxy)benzene
CID 68669196
2-chloro-1-[3-(2,2-dimethylpropylsulfonyl)phenoxy]-4-nitrobenzene
CID 68670659
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)benzene
CID 2794565
2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene
CID 28964769
3-chloro-4-(3-nitrophenoxy)benzaldehyde
CID 81151682
2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene
CID 9108889
2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid
CID 70626116
1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81151385
2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene
CID 52617910
tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate
CID 165179916
N-(4-acetamidophenyl)-3-(2-chloro-4-nitrophenoxy)benzamide
CID 3859020

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(2-methylpropylsulfanyl)phenoxy]-4-nitrobenzene?
The IUPAC name of 2-chloro-1-[3-(2-methylpropylsulfanyl)phenoxy]-4-nitrobenzene (CID 68669757) is 2-chloro-1-[3-(2-methylpropylsulfanyl)phenoxy]-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-[3-(2-methylpropylsulfanyl)phenoxy]-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-[3-(2-methylpropylsulfanyl)phenoxy]-4-nitrobenzene is CC(C)CSc1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of 2-chloro-1-[3-(2-methylpropylsulfanyl)phenoxy]-4-nitrobenzene?
The InChIKey is CIAWAHXAKPWQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S/c1-11(2)10-22-14-5-3-4-13(9-14)21-16-7-6-12(18(19)20)8-15(16)17/h3-9,11H,10H2,1-2H3.
What are the key properties of 2-chloro-1-[3-(2-methylpropylsulfanyl)phenoxy]-4-nitrobenzene?
2-chloro-1-[3-(2-methylpropylsulfanyl)phenoxy]-4-nitrobenzene has a molecular weight of 337.83 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(2-methylpropylsulfanyl)phenoxy]-4-nitrobenzene is sourced from PubChem (CID 68669757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).