N-[2-(3-methoxypropylsulfanyl)ethyl]-1-thiophen-2-ylethanamine

C12H21NOS2 — CID 63856707

IUPACN-[2-(3-methoxypropylsulfanyl)ethyl]-1-thiophen-2-ylethanamine
SMILESCOCCCSCCNC(C)c1cccs1
InChIInChI=1S/C12H21NOS2/c1-11(12-5-3-9-16-12)13-6-10-15-8-4-7-14-2/h3,5,9,11,13H,4,6-8,10H2,1-2H3
InChIKeyNYVDUJRSSQOFDX-UHFFFAOYSA-N
MW259.44 g/mol
LogP3.17
Rot. Bonds9

About N-[2-(3-methoxypropylsulfanyl)ethyl]-1-thiophen-2-ylethanamine

N-[2-(3-methoxypropylsulfanyl)ethyl]-1-thiophen-2-ylethanamine (PubChem CID 63856707) has the molecular formula C12H21NOS2 and a molecular weight of 259.44 g/mol. Its IUPAC name is N-[2-(3-methoxypropylsulfanyl)ethyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[2-(3-methoxypropylsulfanyl)ethyl]-1-thiophen-2-ylethanamine
PubChem CID63856707
Molecular FormulaC12H21NOS2
Molecular Weight259.44 g/mol
Exact Mass259.11
IUPAC NameN-[2-(3-methoxypropylsulfanyl)ethyl]-1-thiophen-2-ylethanamine
SMILESCOCCCSCCNC(C)c1cccs1
InChIInChI=1S/C12H21NOS2/c1-11(12-5-3-9-16-12)13-6-10-15-8-4-7-14-2/h3,5,9,11,13H,4,6-8,10H2,1-2H3
InChIKeyNYVDUJRSSQOFDX-UHFFFAOYSA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(furan-2-yl)-N-[2-(3-methoxypropylsulfanyl)ethyl]ethanamine
CID 63857447
N-(2-prop-2-enylsulfanylethyl)-1-thiophen-2-ylethanamine
CID 115889063
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylethanamine
CID 114791964
1-thiophen-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 115710733
(1S)-1-thiophen-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891288
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylethanamine
CID 103289964
4-methoxy-N-[(1S)-1-thiophen-2-ylethyl]butan-2-amine
CID 81398885
methyl 4-(1-thiophen-2-ylethylamino)butanoate
CID 43534511
3-fluoro-N-[(1R)-1-thiophen-2-ylethyl]propan-1-amine
CID 81408503
1-methoxy-N-[(1S)-1-thiophen-2-ylethyl]propan-2-amine
CID 81399226
4-methyl-N-[(1S)-1-thiophen-2-ylethyl]pentan-1-amine
CID 83156028
(1S)-N-[2-(2-methylpropoxy)ethyl]-1-thiophen-2-ylethanamine
CID 106452323

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxypropylsulfanyl)ethyl]-1-thiophen-2-ylethanamine?
The IUPAC name of N-[2-(3-methoxypropylsulfanyl)ethyl]-1-thiophen-2-ylethanamine (CID 63856707) is N-[2-(3-methoxypropylsulfanyl)ethyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for N-[2-(3-methoxypropylsulfanyl)ethyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for N-[2-(3-methoxypropylsulfanyl)ethyl]-1-thiophen-2-ylethanamine is COCCCSCCNC(C)c1cccs1.
What is the InChIKey of N-[2-(3-methoxypropylsulfanyl)ethyl]-1-thiophen-2-ylethanamine?
The InChIKey is NYVDUJRSSQOFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS2/c1-11(12-5-3-9-16-12)13-6-10-15-8-4-7-14-2/h3,5,9,11,13H,4,6-8,10H2,1-2H3.
What are the key properties of N-[2-(3-methoxypropylsulfanyl)ethyl]-1-thiophen-2-ylethanamine?
N-[2-(3-methoxypropylsulfanyl)ethyl]-1-thiophen-2-ylethanamine has a molecular weight of 259.44 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxypropylsulfanyl)ethyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 63856707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).