ethane;4-(2-ethylsulfanylphenyl)aniline

C16H21NS — CID 142086543

IUPACethane;4-(2-ethylsulfanylphenyl)aniline
SMILESCC.CCSc1ccccc1-c1ccc(N)cc1
InChIInChI=1S/C14H15NS.C2H6/c1-2-16-14-6-4-3-5-13(14)11-7-9-12(15)10-8-11;1-2/h3-10H,2,15H2,1H3;1-2H3
InChIKeyISYBYDOOMYQBDZ-UHFFFAOYSA-N
MW259.42 g/mol
LogP5.07
Rot. Bonds3

About ethane;4-(2-ethylsulfanylphenyl)aniline

ethane;4-(2-ethylsulfanylphenyl)aniline (PubChem CID 142086543) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is ethane;4-(2-ethylsulfanylphenyl)aniline.

Molecular Properties

Compound Nameethane;4-(2-ethylsulfanylphenyl)aniline
PubChem CID142086543
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC Nameethane;4-(2-ethylsulfanylphenyl)aniline
SMILESCC.CCSc1ccccc1-c1ccc(N)cc1
InChIInChI=1S/C14H15NS.C2H6/c1-2-16-14-6-4-3-5-13(14)11-7-9-12(15)10-8-11;1-2/h3-10H,2,15H2,1H3;1-2H3
InChIKeyISYBYDOOMYQBDZ-UHFFFAOYSA-N
XLogP5.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.42
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-(2-ethylsulfanylphenyl)benzene
CID 67283557
2-(4-aminophenyl)-3-ethylsulfanylaniline
CID 68788773
2-(4-ethylsulfanylphenyl)aniline
CID 68786818
2-ethylsulfanyl-5-phenylaniline
CID 68787727
4-(2-ethylsulfanylphenyl)-2-methyl-1-methylsulfanylbenzene
CID 173185086
chloro-(2-ethylsulfanylphenyl)methanamine
CID 174741765
4-[4-(2-phenylphenyl)phenyl]aniline
CID 167431375
1,4-diamino-2-ethylsulfanylanthracene-9,10-dione
CID 20695767
4-[2-(1-aminopropylsulfonyl)phenyl]aniline
CID 57106926
2-[2-(2-aminophenyl)phenyl]aniline;4-[4-(4-aminophenyl)phenyl]aniline
CID 161385819
2-(2-ethylsulfanylphenyl)isoindole-1,3-dione
CID 168517377
2-(4-aminophenyl)-6-phenylsulfanylaniline
CID 68785876

Frequently Asked Questions

What is the IUPAC name of ethane;4-(2-ethylsulfanylphenyl)aniline?
The IUPAC name of ethane;4-(2-ethylsulfanylphenyl)aniline (CID 142086543) is ethane;4-(2-ethylsulfanylphenyl)aniline.
What is the SMILES notation for ethane;4-(2-ethylsulfanylphenyl)aniline?
The canonical SMILES for ethane;4-(2-ethylsulfanylphenyl)aniline is CC.CCSc1ccccc1-c1ccc(N)cc1.
What is the InChIKey of ethane;4-(2-ethylsulfanylphenyl)aniline?
The InChIKey is ISYBYDOOMYQBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NS.C2H6/c1-2-16-14-6-4-3-5-13(14)11-7-9-12(15)10-8-11;1-2/h3-10H,2,15H2,1H3;1-2H3.
What are the key properties of ethane;4-(2-ethylsulfanylphenyl)aniline?
ethane;4-(2-ethylsulfanylphenyl)aniline has a molecular weight of 259.42 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(2-ethylsulfanylphenyl)aniline is sourced from PubChem (CID 142086543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).