N-(3-ethoxypropyl)-2-(4-methylsulfonylphenyl)sulfanylpropan-1-amine

C15H25NO3S2 — CID 63238897

IUPACN-(3-ethoxypropyl)-2-(4-methylsulfonylphenyl)sulfanylpropan-1-amine
SMILESCCOCCCNCC(C)Sc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H25NO3S2/c1-4-19-11-5-10-16-12-13(2)20-14-6-8-15(9-7-14)21(3,17)18/h6-9,13,16H,4-5,10-12H2,1-3H3
InChIKeySADYJHNRGIZVQP-UHFFFAOYSA-N
MW331.50 g/mol
LogP2.59
Rot. Bonds10

About N-(3-ethoxypropyl)-2-(4-methylsulfonylphenyl)sulfanylpropan-1-amine

N-(3-ethoxypropyl)-2-(4-methylsulfonylphenyl)sulfanylpropan-1-amine (PubChem CID 63238897) has the molecular formula C15H25NO3S2 and a molecular weight of 331.50 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-(4-methylsulfonylphenyl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-2-(4-methylsulfonylphenyl)sulfanylpropan-1-amine
PubChem CID63238897
Molecular FormulaC15H25NO3S2
Molecular Weight331.50 g/mol
Exact Mass331.13
IUPAC NameN-(3-ethoxypropyl)-2-(4-methylsulfonylphenyl)sulfanylpropan-1-amine
SMILESCCOCCCNCC(C)Sc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H25NO3S2/c1-4-19-11-5-10-16-12-13(2)20-14-6-8-15(9-7-14)21(3,17)18/h6-9,13,16H,4-5,10-12H2,1-3H3
InChIKeySADYJHNRGIZVQP-UHFFFAOYSA-N
XLogP2.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-2-(4-methylsulfonylphenyl)sulfanylpropan-1-amine?
The IUPAC name of N-(3-ethoxypropyl)-2-(4-methylsulfonylphenyl)sulfanylpropan-1-amine (CID 63238897) is N-(3-ethoxypropyl)-2-(4-methylsulfonylphenyl)sulfanylpropan-1-amine.
What is the SMILES notation for N-(3-ethoxypropyl)-2-(4-methylsulfonylphenyl)sulfanylpropan-1-amine?
The canonical SMILES for N-(3-ethoxypropyl)-2-(4-methylsulfonylphenyl)sulfanylpropan-1-amine is CCOCCCNCC(C)Sc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-(3-ethoxypropyl)-2-(4-methylsulfonylphenyl)sulfanylpropan-1-amine?
The InChIKey is SADYJHNRGIZVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S2/c1-4-19-11-5-10-16-12-13(2)20-14-6-8-15(9-7-14)21(3,17)18/h6-9,13,16H,4-5,10-12H2,1-3H3.
What are the key properties of N-(3-ethoxypropyl)-2-(4-methylsulfonylphenyl)sulfanylpropan-1-amine?
N-(3-ethoxypropyl)-2-(4-methylsulfonylphenyl)sulfanylpropan-1-amine has a molecular weight of 331.50 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-2-(4-methylsulfonylphenyl)sulfanylpropan-1-amine is sourced from PubChem (CID 63238897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).