3-[(2,5-dimethylphenyl)methylsulfanyl]propan-1-amine

C12H19NS — CID 66219052

IUPAC3-[(2,5-dimethylphenyl)methylsulfanyl]propan-1-amine
SMILESCc1ccc(C)c(CSCCCN)c1
InChIInChI=1S/C12H19NS/c1-10-4-5-11(2)12(8-10)9-14-7-3-6-13/h4-5,8H,3,6-7,9,13H2,1-2H3
InChIKeyYHILUQUVRHKRCM-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.89
Rot. Bonds5

About 3-[(2,5-dimethylphenyl)methylsulfanyl]propan-1-amine

3-[(2,5-dimethylphenyl)methylsulfanyl]propan-1-amine (PubChem CID 66219052) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methylsulfanyl]propan-1-amine
PubChem CID66219052
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name3-[(2,5-dimethylphenyl)methylsulfanyl]propan-1-amine
SMILESCc1ccc(C)c(CSCCCN)c1
InChIInChI=1S/C12H19NS/c1-10-4-5-11(2)12(8-10)9-14-7-3-6-13/h4-5,8H,3,6-7,9,13H2,1-2H3
InChIKeyYHILUQUVRHKRCM-UHFFFAOYSA-N
XLogP2.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.89
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-[(5-fluoro-2-methylphenyl)methylsulfanyl]propan-1-amine
CID 105371932
2-[(2,4-dimethylphenyl)methylsulfanyl]ethanamine
CID 82158205
2-[(5-fluoro-2-methylphenyl)methylsulfanyl]ethanamine
CID 105371908
1-[(2,5-dimethylphenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 66223800
1,4-dimethyl-2-(methylsulfanylmethyl)benzene
CID 11768926
3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine
CID 142935902
2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride
CID 126459934
2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethylacetamide
CID 78786758
methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate
CID 78765913
4-[(2,5-dimethylphenyl)methylsulfanyl]aniline
CID 4156794
3-[4-(2,5-dimethylphenyl)phenyl]sulfanylpropan-1-amine
CID 39371168
3-(2-ethylsulfanyl-5-methylphenyl)propan-1-amine
CID 82264952

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]propan-1-amine?
The IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]propan-1-amine (CID 66219052) is 3-[(2,5-dimethylphenyl)methylsulfanyl]propan-1-amine.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methylsulfanyl]propan-1-amine?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methylsulfanyl]propan-1-amine is Cc1ccc(C)c(CSCCCN)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methylsulfanyl]propan-1-amine?
The InChIKey is YHILUQUVRHKRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-10-4-5-11(2)12(8-10)9-14-7-3-6-13/h4-5,8H,3,6-7,9,13H2,1-2H3.
What are the key properties of 3-[(2,5-dimethylphenyl)methylsulfanyl]propan-1-amine?
3-[(2,5-dimethylphenyl)methylsulfanyl]propan-1-amine has a molecular weight of 209.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methylsulfanyl]propan-1-amine is sourced from PubChem (CID 66219052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).