4-[2-(4-tert-butylphenyl)sulfanylethyl]aniline

C18H23NS — CID 43519822

IUPAC4-[2-(4-tert-butylphenyl)sulfanylethyl]aniline
SMILESCC(C)(C)c1ccc(SCCc2ccc(N)cc2)cc1
InChIInChI=1S/C18H23NS/c1-18(2,3)15-6-10-17(11-7-15)20-13-12-14-4-8-16(19)9-5-14/h4-11H,12-13,19H2,1-3H3
InChIKeyPTHBCCQXFLQNKP-UHFFFAOYSA-N
MW285.46 g/mol
LogP4.90
Rot. Bonds4

About 4-[2-(4-tert-butylphenyl)sulfanylethyl]aniline

4-[2-(4-tert-butylphenyl)sulfanylethyl]aniline (PubChem CID 43519822) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenyl)sulfanylethyl]aniline.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenyl)sulfanylethyl]aniline
PubChem CID43519822
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC Name4-[2-(4-tert-butylphenyl)sulfanylethyl]aniline
SMILESCC(C)(C)c1ccc(SCCc2ccc(N)cc2)cc1
InChIInChI=1S/C18H23NS/c1-18(2,3)15-6-10-17(11-7-15)20-13-12-14-4-8-16(19)9-5-14/h4-11H,12-13,19H2,1-3H3
InChIKeyPTHBCCQXFLQNKP-UHFFFAOYSA-N
XLogP4.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(Benzylthio)aniline
CID 80616
p-Toluidine, alpha-(phenylthio)-
CID 96784
Benzenamine, 2-((4-methylphenyl)thio)-
CID 140075
Benzenamine, 4-(((4-methylphenyl)thio)methyl)-
CID 96779
3-Tert-butyl-6-[(2-ethylhexyl)thio]aniline
CID 10357071
4-(Thiophen-3-yl)aniline
CID 4130336
4-(Benzylsulfanyl)aniline
CID 5084145
4-tert-Butyl-N-p-tolyl-benzenesulfonamide
CID 831075
4-[(4-Methylphenyl)sulfanyl]aniline
CID 459376
4-[[(4-Methylphenyl)sulfonyl]methyl]benzenamine
CID 1508418
3,3'-Di(isopropylthio)-4,4'-diaminodiphenylmethane
CID 152851
4-{[4-(Propan-2-yl)phenyl]sulfanyl}aniline
CID 12337970

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenyl)sulfanylethyl]aniline?
The IUPAC name of 4-[2-(4-tert-butylphenyl)sulfanylethyl]aniline (CID 43519822) is 4-[2-(4-tert-butylphenyl)sulfanylethyl]aniline.
What is the SMILES notation for 4-[2-(4-tert-butylphenyl)sulfanylethyl]aniline?
The canonical SMILES for 4-[2-(4-tert-butylphenyl)sulfanylethyl]aniline is CC(C)(C)c1ccc(SCCc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[2-(4-tert-butylphenyl)sulfanylethyl]aniline?
The InChIKey is PTHBCCQXFLQNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS/c1-18(2,3)15-6-10-17(11-7-15)20-13-12-14-4-8-16(19)9-5-14/h4-11H,12-13,19H2,1-3H3.
What are the key properties of 4-[2-(4-tert-butylphenyl)sulfanylethyl]aniline?
4-[2-(4-tert-butylphenyl)sulfanylethyl]aniline has a molecular weight of 285.46 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenyl)sulfanylethyl]aniline is sourced from PubChem (CID 43519822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).