N-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine

C15H25NO3S2 — CID 66348142

IUPACN-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCCS(=O)(=O)CCCSc1cccc(CNCCOC)c1
InChIInChI=1S/C15H25NO3S2/c1-3-21(17,18)11-5-10-20-15-7-4-6-14(12-15)13-16-8-9-19-2/h4,6-7,12,16H,3,5,8-11,13H2,1-2H3
InChIKeyQCVAMWUDFLUBDO-UHFFFAOYSA-N
MW331.50 g/mol
LogP2.34
Rot. Bonds11

About N-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine

N-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 66348142) has the molecular formula C15H25NO3S2 and a molecular weight of 331.50 g/mol. Its IUPAC name is N-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
PubChem CID66348142
Molecular FormulaC15H25NO3S2
Molecular Weight331.50 g/mol
Exact Mass331.13
IUPAC NameN-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCCS(=O)(=O)CCCSc1cccc(CNCCOC)c1
InChIInChI=1S/C15H25NO3S2/c1-3-21(17,18)11-5-10-20-15-7-4-6-14(12-15)13-16-8-9-19-2/h4,6-7,12,16H,3,5,8-11,13H2,1-2H3
InChIKeyQCVAMWUDFLUBDO-UHFFFAOYSA-N
XLogP2.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[[3-(3-methoxypropylsulfanyl)phenyl]methyl]ethanamine
CID 66348144
2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine
CID 116627082
3-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-N,N-dimethylpropanamide
CID 66349314
2-methoxy-N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine
CID 66348917
N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine
CID 66348443
N-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine
CID 66347667
N-[[3-(difluoromethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 66348149
N-[[3-(2-ethylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine
CID 66349069
4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol
CID 66347276
[3-(2-ethylsulfonylethylsulfanyl)phenyl]methanamine
CID 66354536
2-methoxy-N-[[3-(1-phenylethylsulfanyl)phenyl]methyl]ethanamine
CID 66347565
N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 106931174

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine (CID 66348142) is N-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine is CCS(=O)(=O)CCCSc1cccc(CNCCOC)c1.
What is the InChIKey of N-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is QCVAMWUDFLUBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S2/c1-3-21(17,18)11-5-10-20-15-7-4-6-14(12-15)13-16-8-9-19-2/h4,6-7,12,16H,3,5,8-11,13H2,1-2H3.
What are the key properties of N-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
N-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 331.50 g/mol, XLogP of 2.34, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66348142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).