5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline

C10H13ClN2O3S — CID 113494881

IUPAC5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline
SMILESCCS(=O)CCNc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O3S/c1-2-17(16)6-5-12-9-7-8(11)3-4-10(9)13(14)15/h3-4,7,12H,2,5-6H2,1H3
InChIKeyIKDKKKPDLRTFLA-UHFFFAOYSA-N
MW276.75 g/mol
LogP2.43
Rot. Bonds6

About 5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline

5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline (PubChem CID 113494881) has the molecular formula C10H13ClN2O3S and a molecular weight of 276.75 g/mol. Its IUPAC name is 5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline
PubChem CID113494881
Molecular FormulaC10H13ClN2O3S
Molecular Weight276.75 g/mol
Exact Mass276.03
IUPAC Name5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline
SMILESCCS(=O)CCNc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O3S/c1-2-17(16)6-5-12-9-7-8(11)3-4-10(9)13(14)15/h3-4,7,12H,2,5-6H2,1H3
InChIKeyIKDKKKPDLRTFLA-UHFFFAOYSA-N
XLogP2.43
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 52.43
H-Bond Donors ≤ 51
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

N-(2-ethylsulfinylethyl)-2-nitroaniline
CID 115626943
5-chloro-N-hexyl-2-nitroaniline
CID 43685977
N-(2-ethylsulfinylethyl)-2,4-dinitroaniline
CID 115626937
5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 113315986
N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline
CID 115626931
N-(2-ethylsulfinylethyl)-4-methoxy-2-nitroaniline
CID 115627397
5-chloro-N-(5-methylhexyl)-2-nitroaniline
CID 113316036
2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile
CID 113236157
3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea
CID 83112560
N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115627146
5-chloro-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 115469594
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 115469569

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline?
The IUPAC name of 5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline (CID 113494881) is 5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline?
The canonical SMILES for 5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline is CCS(=O)CCNc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline?
The InChIKey is IKDKKKPDLRTFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O3S/c1-2-17(16)6-5-12-9-7-8(11)3-4-10(9)13(14)15/h3-4,7,12H,2,5-6H2,1H3.
What are the key properties of 5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline?
5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline has a molecular weight of 276.75 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline is sourced from PubChem (CID 113494881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).