4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene

C14H12ClNO2S — CID 91877070

IUPAC4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene
SMILESCCc1ccc(Sc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClNO2S/c1-2-10-3-6-13(9-14(10)16(17)18)19-12-7-4-11(15)5-8-12/h3-9H,2H2,1H3
InChIKeyYHPRLLNGBYGJQQ-UHFFFAOYSA-N
MW293.78 g/mol
LogP4.96
Rot. Bonds4

About 4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene

4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene (PubChem CID 91877070) has the molecular formula C14H12ClNO2S and a molecular weight of 293.78 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene
PubChem CID91877070
Molecular FormulaC14H12ClNO2S
Molecular Weight293.78 g/mol
Exact Mass293.03
IUPAC Name4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene
SMILESCCc1ccc(Sc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClNO2S/c1-2-10-3-6-13(9-14(10)16(17)18)19-12-7-4-11(15)5-8-12/h3-9H,2H2,1H3
InChIKeyYHPRLLNGBYGJQQ-UHFFFAOYSA-N
XLogP4.96
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878833
1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene
CID 91879901
1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene
CID 91879907
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid
CID 91876949
chlorobenzene;4-ethyl-3-nitrobenzamide
CID 174709581
3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80888503
1-chloro-4-ethylsulfanyl-2-nitrobenzene
CID 91876502
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
4-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol
CID 55035943
4-(4-chlorophenyl)sulfanyl-3-nitroaniline
CID 15580151
5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid
CID 104700145

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene (CID 91877070) is 4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene is CCc1ccc(Sc2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene?
The InChIKey is YHPRLLNGBYGJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S/c1-2-10-3-6-13(9-14(10)16(17)18)19-12-7-4-11(15)5-8-12/h3-9H,2H2,1H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene?
4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene has a molecular weight of 293.78 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene is sourced from PubChem (CID 91877070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).