2-[2-(4-tert-butylphenyl)sulfanyl-6-chlorophenyl]ethanamine

C18H22ClNS — CID 63819658

IUPAC2-[2-(4-tert-butylphenyl)sulfanyl-6-chlorophenyl]ethanamine
SMILESCC(C)(C)c1ccc(Sc2cccc(Cl)c2CCN)cc1
InChIInChI=1S/C18H22ClNS/c1-18(2,3)13-7-9-14(10-8-13)21-17-6-4-5-16(19)15(17)11-12-20/h4-10H,11-12,20H2,1-3H3
InChIKeyFZIYPDKGVWUWFP-UHFFFAOYSA-N
MW319.90 g/mol
LogP5.29
Rot. Bonds4

About 2-[2-(4-tert-butylphenyl)sulfanyl-6-chlorophenyl]ethanamine

2-[2-(4-tert-butylphenyl)sulfanyl-6-chlorophenyl]ethanamine (PubChem CID 63819658) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)sulfanyl-6-chlorophenyl]ethanamine.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)sulfanyl-6-chlorophenyl]ethanamine
PubChem CID63819658
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC Name2-[2-(4-tert-butylphenyl)sulfanyl-6-chlorophenyl]ethanamine
SMILESCC(C)(C)c1ccc(Sc2cccc(Cl)c2CCN)cc1
InChIInChI=1S/C18H22ClNS/c1-18(2,3)13-7-9-14(10-8-13)21-17-6-4-5-16(19)15(17)11-12-20/h4-10H,11-12,20H2,1-3H3
InChIKeyFZIYPDKGVWUWFP-UHFFFAOYSA-N
XLogP5.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.90
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-chloro-6-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine
CID 63820479
2-(2-tert-butylsulfanyl-6-chlorophenyl)ethanamine
CID 63835994
[2-bromo-6-(4-tert-butylphenyl)sulfanylphenyl]methanamine
CID 114884650
2-[2-chloro-6-(2-fluorophenyl)sulfanylphenyl]ethanamine
CID 63819614
1-[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]propan-2-amine
CID 63819430
2-(2-chloro-6-thiophen-2-ylsulfanylphenyl)ethanamine
CID 63836065
[2-chloro-6-(4-methylphenyl)sulfanylphenyl]methanol
CID 55240222
1-[2-chloro-6-(4-methylphenyl)sulfanylphenyl]propan-2-amine
CID 63818585
2-(2-chloro-6-methylphenyl)ethanamine
CID 84731855
[4-(4-tert-butylphenyl)sulfanyl-2,6-dimethyl-3-pyridinyl]methanamine
CID 81037160
(2-chloro-6-methylsulfanylphenyl)methanamine
CID 62495314
[2-chloro-6-(3,4-difluorophenyl)sulfanylphenyl]methanol
CID 63814768

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)sulfanyl-6-chlorophenyl]ethanamine?
The IUPAC name of 2-[2-(4-tert-butylphenyl)sulfanyl-6-chlorophenyl]ethanamine (CID 63819658) is 2-[2-(4-tert-butylphenyl)sulfanyl-6-chlorophenyl]ethanamine.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)sulfanyl-6-chlorophenyl]ethanamine?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)sulfanyl-6-chlorophenyl]ethanamine is CC(C)(C)c1ccc(Sc2cccc(Cl)c2CCN)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)sulfanyl-6-chlorophenyl]ethanamine?
The InChIKey is FZIYPDKGVWUWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-18(2,3)13-7-9-14(10-8-13)21-17-6-4-5-16(19)15(17)11-12-20/h4-10H,11-12,20H2,1-3H3.
What are the key properties of 2-[2-(4-tert-butylphenyl)sulfanyl-6-chlorophenyl]ethanamine?
2-[2-(4-tert-butylphenyl)sulfanyl-6-chlorophenyl]ethanamine has a molecular weight of 319.90 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)sulfanyl-6-chlorophenyl]ethanamine is sourced from PubChem (CID 63819658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).