2-butylsulfanyl-3-methylaniline

C11H17NS — CID 115551262

IUPAC2-butylsulfanyl-3-methylaniline
SMILESCCCCSc1c(C)cccc1N
InChIInChI=1S/C11H17NS/c1-3-4-8-13-11-9(2)6-5-7-10(11)12/h5-7H,3-4,8,12H2,1-2H3
InChIKeyHNHAFNVMEKLPPT-UHFFFAOYSA-N
MW195.33 g/mol
LogP3.47
Rot. Bonds4

About 2-butylsulfanyl-3-methylaniline

2-butylsulfanyl-3-methylaniline (PubChem CID 115551262) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 2-butylsulfanyl-3-methylaniline.

Molecular Properties

Compound Name2-butylsulfanyl-3-methylaniline
PubChem CID115551262
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name2-butylsulfanyl-3-methylaniline
SMILESCCCCSc1c(C)cccc1N
InChIInChI=1S/C11H17NS/c1-3-4-8-13-11-9(2)6-5-7-10(11)12/h5-7H,3-4,8,12H2,1-2H3
InChIKeyHNHAFNVMEKLPPT-UHFFFAOYSA-N
XLogP3.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-(2-methylsulfonylethylsulfanyl)aniline
CID 115551296
2-butylsulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide
CID 107110916
2-[2-(2,6-dimethylphenyl)sulfanylethylsulfanyl]-1,3-dimethylbenzene
CID 54047328
3-(2,6-dimethylphenyl)sulfanylpropan-1-ol
CID 143590837
3-dodecylsulfanyl-2-methylaniline
CID 79128711
3-(2-amino-6-methylphenyl)sulfanyl-2-methylpropan-1-ol
CID 115551305
2-decylbenzene-1,3-diamine
CID 141061522
2-butyl-3-chloroaniline
CID 14012386
3-butylsulfanyl-2-nitroaniline
CID 11042431
4,5-bis(butylsulfanyl)pyrene
CID 58825746
3-butyl-2,4-dimethylquinolin-8-amine
CID 134910619
2-butyl-1-ethylsulfanyl-3-methylbenzene
CID 100940163

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-3-methylaniline?
The IUPAC name of 2-butylsulfanyl-3-methylaniline (CID 115551262) is 2-butylsulfanyl-3-methylaniline.
What is the SMILES notation for 2-butylsulfanyl-3-methylaniline?
The canonical SMILES for 2-butylsulfanyl-3-methylaniline is CCCCSc1c(C)cccc1N.
What is the InChIKey of 2-butylsulfanyl-3-methylaniline?
The InChIKey is HNHAFNVMEKLPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-3-4-8-13-11-9(2)6-5-7-10(11)12/h5-7H,3-4,8,12H2,1-2H3.
What are the key properties of 2-butylsulfanyl-3-methylaniline?
2-butylsulfanyl-3-methylaniline has a molecular weight of 195.33 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-3-methylaniline is sourced from PubChem (CID 115551262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).