3-(2-ethylsulfanyl-5-methylphenyl)propan-1-amine

C12H19NS — CID 82264952

IUPAC3-(2-ethylsulfanyl-5-methylphenyl)propan-1-amine
SMILESCCSc1ccc(C)cc1CCCN
InChIInChI=1S/C12H19NS/c1-3-14-12-7-6-10(2)9-11(12)5-4-8-13/h6-7,9H,3-5,8,13H2,1-2H3
InChIKeyHIVAJXYYLGIKAY-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.00
Rot. Bonds5

About 3-(2-ethylsulfanyl-5-methylphenyl)propan-1-amine

3-(2-ethylsulfanyl-5-methylphenyl)propan-1-amine (PubChem CID 82264952) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 3-(2-ethylsulfanyl-5-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(2-ethylsulfanyl-5-methylphenyl)propan-1-amine
PubChem CID82264952
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name3-(2-ethylsulfanyl-5-methylphenyl)propan-1-amine
SMILESCCSc1ccc(C)cc1CCCN
InChIInChI=1S/C12H19NS/c1-3-14-12-7-6-10(2)9-11(12)5-4-8-13/h6-7,9H,3-5,8,13H2,1-2H3
InChIKeyHIVAJXYYLGIKAY-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfanyl-5-methylphenyl)propan-1-amine?
The IUPAC name of 3-(2-ethylsulfanyl-5-methylphenyl)propan-1-amine (CID 82264952) is 3-(2-ethylsulfanyl-5-methylphenyl)propan-1-amine.
What is the SMILES notation for 3-(2-ethylsulfanyl-5-methylphenyl)propan-1-amine?
The canonical SMILES for 3-(2-ethylsulfanyl-5-methylphenyl)propan-1-amine is CCSc1ccc(C)cc1CCCN.
What is the InChIKey of 3-(2-ethylsulfanyl-5-methylphenyl)propan-1-amine?
The InChIKey is HIVAJXYYLGIKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-3-14-12-7-6-10(2)9-11(12)5-4-8-13/h6-7,9H,3-5,8,13H2,1-2H3.
What are the key properties of 3-(2-ethylsulfanyl-5-methylphenyl)propan-1-amine?
3-(2-ethylsulfanyl-5-methylphenyl)propan-1-amine has a molecular weight of 209.36 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanyl-5-methylphenyl)propan-1-amine is sourced from PubChem (CID 82264952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).