2-[(2,4,6-trimethylphenyl)methylamino]ethanethiol

C12H19NS — CID 115223927

IUPAC2-[(2,4,6-trimethylphenyl)methylamino]ethanethiol
SMILESCc1cc(C)c(CNCCS)c(C)c1
InChIInChI=1S/C12H19NS/c1-9-6-10(2)12(11(3)7-9)8-13-4-5-14/h6-7,13-14H,4-5,8H2,1-3H3
InChIKeyCEITZZLOTRTEOG-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.63
Rot. Bonds4

About 2-[(2,4,6-trimethylphenyl)methylamino]ethanethiol

2-[(2,4,6-trimethylphenyl)methylamino]ethanethiol (PubChem CID 115223927) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 2-[(2,4,6-trimethylphenyl)methylamino]ethanethiol.

Molecular Properties

Compound Name2-[(2,4,6-trimethylphenyl)methylamino]ethanethiol
PubChem CID115223927
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name2-[(2,4,6-trimethylphenyl)methylamino]ethanethiol
SMILESCc1cc(C)c(CNCCS)c(C)c1
InChIInChI=1S/C12H19NS/c1-9-6-10(2)12(11(3)7-9)8-13-4-5-14/h6-7,13-14H,4-5,8H2,1-3H3
InChIKeyCEITZZLOTRTEOG-UHFFFAOYSA-N
XLogP2.63
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.63
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

4-iodo-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine
CID 106844682
N-(2-methoxyethyl)-N'-[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine
CID 113405525
2-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 115632669
2-[2-(dimethylamino)ethoxy]-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 104931875
2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]ethanethiol
CID 115224262
2-[(2,4,6-trimethylphenyl)methylamino]ethanesulfonamide
CID 43551978
3-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]propan-1-amine
CID 115632922
N'-[(2-methoxy-4,6-dimethylphenyl)methyl]-N-methylethane-1,2-diamine
CID 115195883
2-[(4-methylphenyl)methylamino]ethanethiol
CID 14306202
2-[(2,4,6-trimethylphenyl)methylamino]acetic acid
CID 43135215
2-but-3-enoxy-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 113339105
2-N,2-dimethyl-1-N-[(2,4,6-trimethylphenyl)methyl]propane-1,2-diamine
CID 115222230

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,6-trimethylphenyl)methylamino]ethanethiol?
The IUPAC name of 2-[(2,4,6-trimethylphenyl)methylamino]ethanethiol (CID 115223927) is 2-[(2,4,6-trimethylphenyl)methylamino]ethanethiol.
What is the SMILES notation for 2-[(2,4,6-trimethylphenyl)methylamino]ethanethiol?
The canonical SMILES for 2-[(2,4,6-trimethylphenyl)methylamino]ethanethiol is Cc1cc(C)c(CNCCS)c(C)c1.
What is the InChIKey of 2-[(2,4,6-trimethylphenyl)methylamino]ethanethiol?
The InChIKey is CEITZZLOTRTEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-9-6-10(2)12(11(3)7-9)8-13-4-5-14/h6-7,13-14H,4-5,8H2,1-3H3.
What are the key properties of 2-[(2,4,6-trimethylphenyl)methylamino]ethanethiol?
2-[(2,4,6-trimethylphenyl)methylamino]ethanethiol has a molecular weight of 209.36 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,6-trimethylphenyl)methylamino]ethanethiol is sourced from PubChem (CID 115223927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).