1-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene

C10H12ClNO3S — CID 80737157

IUPAC1-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene
SMILESCCOc1cc(SCCCl)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H12ClNO3S/c1-2-15-9-5-8(12(13)14)6-10(7-9)16-4-3-11/h5-7H,2-4H2,1H3
InChIKeyBEZASGXGPXKIKA-UHFFFAOYSA-N
MW261.73 g/mol
LogP3.32
Rot. Bonds6

About 1-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene

1-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene (PubChem CID 80737157) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is 1-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene.

Molecular Properties

Compound Name1-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene
PubChem CID80737157
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Name1-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene
SMILESCCOc1cc(SCCCl)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H12ClNO3S/c1-2-15-9-5-8(12(13)14)6-10(7-9)16-4-3-11/h5-7H,2-4H2,1H3
InChIKeyBEZASGXGPXKIKA-UHFFFAOYSA-N
XLogP3.32
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 53.32
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

2-methyl-3-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid
CID 80738257
3-(3-ethoxy-5-nitrophenoxy)propan-1-amine
CID 80744007
1-(3-chloropropylsulfonyl)-3-ethoxy-5-nitrobenzene
CID 80737819
1-(3-chloro-2-methylpropyl)sulfanyl-3-methoxy-5-nitrobenzene
CID 80737439
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
2-(3-nitro-5-propan-2-yloxyphenyl)sulfanylethanesulfonyl chloride
CID 80743678
2-methyl-2-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid
CID 81227806
2-(3-nitro-5-propoxyphenyl)sulfanylphenol
CID 80744300
1-bromo-3-(5-chloropentoxy)-5-nitrobenzene
CID 103588512
4-[2-(3-methoxy-5-nitrophenyl)sulfanylethyl]morpholine
CID 90159523
3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline
CID 80725084
3-bromo-1-(3-ethoxy-5-nitrophenyl)propan-1-one
CID 134624811

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene?
The IUPAC name of 1-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene (CID 80737157) is 1-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene.
What is the SMILES notation for 1-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene?
The canonical SMILES for 1-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene is CCOc1cc(SCCCl)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene?
The InChIKey is BEZASGXGPXKIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c1-2-15-9-5-8(12(13)14)6-10(7-9)16-4-3-11/h5-7H,2-4H2,1H3.
What are the key properties of 1-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene?
1-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene has a molecular weight of 261.73 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene is sourced from PubChem (CID 80737157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).