2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline

C11H15ClN2O2S — CID 103087579

IUPAC2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline
SMILESCSCCCCNc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H15ClN2O2S/c1-17-7-3-2-6-13-11-8-9(14(15)16)4-5-10(11)12/h4-5,8,13H,2-3,6-7H2,1H3
InChIKeyKQSQMDNXRIWONJ-UHFFFAOYSA-N
MW274.77 g/mol
LogP3.80
Rot. Bonds7

About 2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline

2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline (PubChem CID 103087579) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is 2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline
PubChem CID103087579
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Name2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline
SMILESCSCCCCNc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H15ClN2O2S/c1-17-7-3-2-6-13-11-8-9(14(15)16)4-5-10(11)12/h4-5,8,13H,2-3,6-7H2,1H3
InChIKeyKQSQMDNXRIWONJ-UHFFFAOYSA-N
XLogP3.80
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline
CID 106891691
N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline
CID 115637419
2-chloro-N-ethyl-5-nitroaniline
CID 43718971
3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine
CID 103679906
N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637403
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
2-chloro-N-(4-methylsulfanylbutyl)aniline
CID 103087203
4-chloro-3-(3-methylsulfanylpropylamino)benzenesulfonamide
CID 43745778
4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637372
2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline
CID 43785643
2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline
CID 43718825

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline?
The IUPAC name of 2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline (CID 103087579) is 2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline.
What is the SMILES notation for 2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline?
The canonical SMILES for 2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline is CSCCCCNc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline?
The InChIKey is KQSQMDNXRIWONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c1-17-7-3-2-6-13-11-8-9(14(15)16)4-5-10(11)12/h4-5,8,13H,2-3,6-7H2,1H3.
What are the key properties of 2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline?
2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline has a molecular weight of 274.77 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline is sourced from PubChem (CID 103087579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).