2-[2-[(4-propan-2-ylphenyl)methylsulfanyl]ethoxy]ethanamine

C14H23NOS — CID 82181090

IUPAC2-[2-[(4-propan-2-ylphenyl)methylsulfanyl]ethoxy]ethanamine
SMILESCC(C)c1ccc(CSCCOCCN)cc1
InChIInChI=1S/C14H23NOS/c1-12(2)14-5-3-13(4-6-14)11-17-10-9-16-8-7-15/h3-6,12H,7-11,15H2,1-2H3
InChIKeyKHJXOUSOILMFHG-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.02
Rot. Bonds8

About 2-[2-[(4-propan-2-ylphenyl)methylsulfanyl]ethoxy]ethanamine

2-[2-[(4-propan-2-ylphenyl)methylsulfanyl]ethoxy]ethanamine (PubChem CID 82181090) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 2-[2-[(4-propan-2-ylphenyl)methylsulfanyl]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[(4-propan-2-ylphenyl)methylsulfanyl]ethoxy]ethanamine
PubChem CID82181090
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name2-[2-[(4-propan-2-ylphenyl)methylsulfanyl]ethoxy]ethanamine
SMILESCC(C)c1ccc(CSCCOCCN)cc1
InChIInChI=1S/C14H23NOS/c1-12(2)14-5-3-13(4-6-14)11-17-10-9-16-8-7-15/h3-6,12H,7-11,15H2,1-2H3
InChIKeyKHJXOUSOILMFHG-UHFFFAOYSA-N
XLogP3.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethylsulfanylmethyl)-4-propan-2-ylbenzene
CID 112815273
2-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethoxy]ethanamine
CID 82181088
2-[2-[(4-propan-2-ylphenyl)methylsulfonyl]ethoxy]ethanamine
CID 82181159
1-(2-aminoethoxy)-3-(4-propan-2-ylphenyl)propan-2-one
CID 116591045
3-[2-(2-aminoethoxy)ethylsulfanyl]-2-methylpropan-1-amine
CID 103482719
2-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethoxy]ethanamine
CID 82181081
2-[4-(3-aminopropylsulfanylmethyl)phenyl]propanoic acid
CID 105345242
1-bromo-4-(2-propan-2-yloxyethylsulfanylmethyl)benzene
CID 78790399
1,4-bis(3-methylbutylsulfanylmethyl)benzene
CID 10686441
2,3-dimethyl-4-(4-propan-2-ylphenyl)butan-1-amine
CID 81014991
5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine
CID 114792656
propan-2-yl 4-(2-aminoethylsulfanylmethyl)benzoate
CID 82179930

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-propan-2-ylphenyl)methylsulfanyl]ethoxy]ethanamine?
The IUPAC name of 2-[2-[(4-propan-2-ylphenyl)methylsulfanyl]ethoxy]ethanamine (CID 82181090) is 2-[2-[(4-propan-2-ylphenyl)methylsulfanyl]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[(4-propan-2-ylphenyl)methylsulfanyl]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[(4-propan-2-ylphenyl)methylsulfanyl]ethoxy]ethanamine is CC(C)c1ccc(CSCCOCCN)cc1.
What is the InChIKey of 2-[2-[(4-propan-2-ylphenyl)methylsulfanyl]ethoxy]ethanamine?
The InChIKey is KHJXOUSOILMFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-12(2)14-5-3-13(4-6-14)11-17-10-9-16-8-7-15/h3-6,12H,7-11,15H2,1-2H3.
What are the key properties of 2-[2-[(4-propan-2-ylphenyl)methylsulfanyl]ethoxy]ethanamine?
2-[2-[(4-propan-2-ylphenyl)methylsulfanyl]ethoxy]ethanamine has a molecular weight of 253.41 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-propan-2-ylphenyl)methylsulfanyl]ethoxy]ethanamine is sourced from PubChem (CID 82181090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).