2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline

C22H39NS — CID 58980352

IUPAC2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline
SMILESCCCCC(CC)CSc1ccc(C(C)(C)CC(C)(C)C)cc1N
InChIInChI=1S/C22H39NS/c1-8-10-11-17(9-2)15-24-20-13-12-18(14-19(20)23)22(6,7)16-21(3,4)5/h12-14,17H,8-11,15-16,23H2,1-7H3
InChIKeyVNDGIRHADNMURD-UHFFFAOYSA-N
MW349.63 g/mol
LogP7.29
Rot. Bonds9

About 2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline

2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline (PubChem CID 58980352) has the molecular formula C22H39NS and a molecular weight of 349.63 g/mol. Its IUPAC name is 2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline.

Molecular Properties

Compound Name2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline
PubChem CID58980352
Molecular FormulaC22H39NS
Molecular Weight349.63 g/mol
Exact Mass349.28
IUPAC Name2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline
SMILESCCCCC(CC)CSc1ccc(C(C)(C)CC(C)(C)C)cc1N
InChIInChI=1S/C22H39NS/c1-8-10-11-17(9-2)15-24-20-13-12-18(14-19(20)23)22(6,7)16-21(3,4)5/h12-14,17H,8-11,15-16,23H2,1-7H3
InChIKeyVNDGIRHADNMURD-UHFFFAOYSA-N
XLogP7.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.63
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline?
The IUPAC name of 2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline (CID 58980352) is 2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline.
What is the SMILES notation for 2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline?
The canonical SMILES for 2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline is CCCCC(CC)CSc1ccc(C(C)(C)CC(C)(C)C)cc1N.
What is the InChIKey of 2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline?
The InChIKey is VNDGIRHADNMURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NS/c1-8-10-11-17(9-2)15-24-20-13-12-18(14-19(20)23)22(6,7)16-21(3,4)5/h12-14,17H,8-11,15-16,23H2,1-7H3.
What are the key properties of 2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline?
2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline has a molecular weight of 349.63 g/mol, XLogP of 7.29, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline is sourced from PubChem (CID 58980352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).