5-tert-butyl-2-[(2R)-2-ethylhexyl]sulfanylaniline

C18H31NS — CID 93481454

IUPAC5-tert-butyl-2-[(2R)-2-ethylhexyl]sulfanylaniline
SMILESCCCC[C@@H](CC)CSc1ccc(C(C)(C)C)cc1N
InChIInChI=1S/C18H31NS/c1-6-8-9-14(7-2)13-20-17-11-10-15(12-16(17)19)18(3,4)5/h10-12,14H,6-9,13,19H2,1-5H3/t14-/m1/s1
InChIKeyAVLSDPRGRUUKBD-CQSZACIVSA-N
MW293.52 g/mol
LogP5.87
Rot. Bonds7

About 5-tert-butyl-2-[(2R)-2-ethylhexyl]sulfanylaniline

5-tert-butyl-2-[(2R)-2-ethylhexyl]sulfanylaniline (PubChem CID 93481454) has the molecular formula C18H31NS and a molecular weight of 293.52 g/mol. Its IUPAC name is 5-tert-butyl-2-[(2R)-2-ethylhexyl]sulfanylaniline.

Molecular Properties

Compound Name5-tert-butyl-2-[(2R)-2-ethylhexyl]sulfanylaniline
PubChem CID93481454
Molecular FormulaC18H31NS
Molecular Weight293.52 g/mol
Exact Mass293.22
IUPAC Name5-tert-butyl-2-[(2R)-2-ethylhexyl]sulfanylaniline
SMILESCCCC[C@@H](CC)CSc1ccc(C(C)(C)C)cc1N
InChIInChI=1S/C18H31NS/c1-6-8-9-14(7-2)13-20-17-11-10-15(12-16(17)19)18(3,4)5/h10-12,14H,6-9,13,19H2,1-5H3/t14-/m1/s1
InChIKeyAVLSDPRGRUUKBD-CQSZACIVSA-N
XLogP5.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.52
LogP ≤ 55.87
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

2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline
CID 58980352
3-(bromomethyl)heptane;1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-nitrobenzene;5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline;4-tert-butyl-1-(2-ethylhexylsulfanyl)-2-nitrobenzene;hydrazine;nitric acid;sulfuric acid
CID 159564634
2-pentylsulfanyl-5-(trifluoromethyl)aniline
CID 43134930
2-(2-ethylhexylsulfanyl)pyridin-3-amine
CID 63462980
4-(2-ethylhexylsulfanyl)phenol
CID 63428168
1-tert-butyl-4-[(1S,3S)-3-ethyl-1-methoxyheptyl]benzene
CID 134850947
2-(2-aminopropylsulfanyl)-5-(trifluoromethyl)aniline
CID 102689474
2-(2-ethylhexylsulfanyl)-1,3-benzothiazol-6-amine
CID 63464270
(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
CID 92525109
1-[3-(2-ethylhexylsulfanyl)phenyl]ethanol
CID 64665322
(1S)-1-(4-tert-butylphenyl)hexan-1-amine
CID 28979853
1-tert-butyl-4-(2-ethylhexoxymethyl)benzene
CID 134220783

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[(2R)-2-ethylhexyl]sulfanylaniline?
The IUPAC name of 5-tert-butyl-2-[(2R)-2-ethylhexyl]sulfanylaniline (CID 93481454) is 5-tert-butyl-2-[(2R)-2-ethylhexyl]sulfanylaniline.
What is the SMILES notation for 5-tert-butyl-2-[(2R)-2-ethylhexyl]sulfanylaniline?
The canonical SMILES for 5-tert-butyl-2-[(2R)-2-ethylhexyl]sulfanylaniline is CCCC[C@@H](CC)CSc1ccc(C(C)(C)C)cc1N.
What is the InChIKey of 5-tert-butyl-2-[(2R)-2-ethylhexyl]sulfanylaniline?
The InChIKey is AVLSDPRGRUUKBD-CQSZACIVSA-N. The full InChI is InChI=1S/C18H31NS/c1-6-8-9-14(7-2)13-20-17-11-10-15(12-16(17)19)18(3,4)5/h10-12,14H,6-9,13,19H2,1-5H3/t14-/m1/s1.
What are the key properties of 5-tert-butyl-2-[(2R)-2-ethylhexyl]sulfanylaniline?
5-tert-butyl-2-[(2R)-2-ethylhexyl]sulfanylaniline has a molecular weight of 293.52 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(2R)-2-ethylhexyl]sulfanylaniline is sourced from PubChem (CID 93481454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).