2-[(2,4-dimethylphenyl)methylsulfanyl]ethanamine

C11H17NS — CID 82158205

IUPAC2-[(2,4-dimethylphenyl)methylsulfanyl]ethanamine
SMILESCc1ccc(CSCCN)c(C)c1
InChIInChI=1S/C11H17NS/c1-9-3-4-11(10(2)7-9)8-13-6-5-12/h3-4,7H,5-6,8,12H2,1-2H3
InChIKeyRLJYEIITBLAMNC-UHFFFAOYSA-N
MW195.33 g/mol
LogP2.50
Rot. Bonds4

About 2-[(2,4-dimethylphenyl)methylsulfanyl]ethanamine

2-[(2,4-dimethylphenyl)methylsulfanyl]ethanamine (PubChem CID 82158205) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methylsulfanyl]ethanamine
PubChem CID82158205
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name2-[(2,4-dimethylphenyl)methylsulfanyl]ethanamine
SMILESCc1ccc(CSCCN)c(C)c1
InChIInChI=1S/C11H17NS/c1-9-3-4-11(10(2)7-9)8-13-6-5-12/h3-4,7H,5-6,8,12H2,1-2H3
InChIKeyRLJYEIITBLAMNC-UHFFFAOYSA-N
XLogP2.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,5-dimethylphenyl)methylsulfanyl]propan-1-amine
CID 66219052
(2,4-dimethylphenyl)methanamine;propane
CID 143780972
2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]ethanamine
CID 43249283
2-[(5-fluoro-2-methylphenyl)methylsulfanyl]ethanamine
CID 105371908
12-(2,4-dimethylphenyl)dodecan-1-amine
CID 70565754
[3-methyl-4-(3-methylbutylsulfanylmethyl)phenyl]methanamine
CID 107752351
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine
CID 43438727
(3S)-4-(2,4-dimethylphenyl)butane-1,3-diamine
CID 162376806
[4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine
CID 114790763
1-ethyl-2,4-dimethylbenzene;propane
CID 143347602
4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135473640
(2,4-dimethylphenyl)methyl N,N-dimethylcarbamodithioate
CID 121001692

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methylsulfanyl]ethanamine?
The IUPAC name of 2-[(2,4-dimethylphenyl)methylsulfanyl]ethanamine (CID 82158205) is 2-[(2,4-dimethylphenyl)methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methylsulfanyl]ethanamine?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methylsulfanyl]ethanamine is Cc1ccc(CSCCN)c(C)c1.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methylsulfanyl]ethanamine?
The InChIKey is RLJYEIITBLAMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-9-3-4-11(10(2)7-9)8-13-6-5-12/h3-4,7H,5-6,8,12H2,1-2H3.
What are the key properties of 2-[(2,4-dimethylphenyl)methylsulfanyl]ethanamine?
2-[(2,4-dimethylphenyl)methylsulfanyl]ethanamine has a molecular weight of 195.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methylsulfanyl]ethanamine is sourced from PubChem (CID 82158205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).