2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]ethanethiol

C15H25NS — CID 115224198

IUPAC2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]ethanethiol
SMILESCc1ccc(C(C)(C)C)cc1CCNCCS
InChIInChI=1S/C15H25NS/c1-12-5-6-14(15(2,3)4)11-13(12)7-8-16-9-10-17/h5-6,11,16-17H,7-10H2,1-4H3
InChIKeyVAYTVBUIXLJUFD-UHFFFAOYSA-N
MW251.44 g/mol
LogP3.35
Rot. Bonds5

About 2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]ethanethiol

2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]ethanethiol (PubChem CID 115224198) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is 2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]ethanethiol.

Molecular Properties

Compound Name2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]ethanethiol
PubChem CID115224198
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC Name2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]ethanethiol
SMILESCc1ccc(C(C)(C)C)cc1CCNCCS
InChIInChI=1S/C15H25NS/c1-12-5-6-14(15(2,3)4)11-13(12)7-8-16-9-10-17/h5-6,11,16-17H,7-10H2,1-4H3
InChIKeyVAYTVBUIXLJUFD-UHFFFAOYSA-N
XLogP3.35
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylethane-1,2-diamine
CID 115195966
N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylmethanediamine
CID 115227143
[2-(5-tert-butyl-2-methylphenyl)ethylamino]methanol
CID 115229280
2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile
CID 115131196
4-(5-tert-butyl-2-methylphenyl)butane-1-thiol
CID 94686954
2-(5-tert-butyl-2-methylphenyl)-N-methylethanamine
CID 82126383
3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid
CID 115005536
1-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]propane-1,2-diamine
CID 115196764
N-[2-(5-tert-butyl-2-methylphenyl)ethyl]methanesulfonamide
CID 110787932
N-[2-(5-tert-butyl-2-methylphenyl)ethyl]ethanesulfonamide
CID 110787933
1-(5-tert-butyl-2-methylphenyl)-N-methylmethanamine
CID 82125631
4-tert-butyl-2-(chloromethyl)-1-methylbenzene
CID 524344

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]ethanethiol?
The IUPAC name of 2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]ethanethiol (CID 115224198) is 2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]ethanethiol.
What is the SMILES notation for 2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]ethanethiol?
The canonical SMILES for 2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]ethanethiol is Cc1ccc(C(C)(C)C)cc1CCNCCS.
What is the InChIKey of 2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]ethanethiol?
The InChIKey is VAYTVBUIXLJUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-12-5-6-14(15(2,3)4)11-13(12)7-8-16-9-10-17/h5-6,11,16-17H,7-10H2,1-4H3.
What are the key properties of 2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]ethanethiol?
2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]ethanethiol has a molecular weight of 251.44 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]ethanethiol is sourced from PubChem (CID 115224198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).