N-(oxolan-3-ylmethyl)-2-(thiophen-3-ylmethylsulfanyl)ethanamine

C12H19NOS2 — CID 115887244

IUPACN-(oxolan-3-ylmethyl)-2-(thiophen-3-ylmethylsulfanyl)ethanamine
SMILESc1cc(CSCCNCC2CCOC2)cs1
InChIInChI=1S/C12H19NOS2/c1-4-14-8-11(1)7-13-3-6-16-10-12-2-5-15-9-12/h2,5,9,11,13H,1,3-4,6-8,10H2
InChIKeyPXOAVYRXUZOXNV-UHFFFAOYSA-N
MW257.42 g/mol
LogP2.61
Rot. Bonds7

About N-(oxolan-3-ylmethyl)-2-(thiophen-3-ylmethylsulfanyl)ethanamine

N-(oxolan-3-ylmethyl)-2-(thiophen-3-ylmethylsulfanyl)ethanamine (PubChem CID 115887244) has the molecular formula C12H19NOS2 and a molecular weight of 257.42 g/mol. Its IUPAC name is N-(oxolan-3-ylmethyl)-2-(thiophen-3-ylmethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-(oxolan-3-ylmethyl)-2-(thiophen-3-ylmethylsulfanyl)ethanamine
PubChem CID115887244
Molecular FormulaC12H19NOS2
Molecular Weight257.42 g/mol
Exact Mass257.09
IUPAC NameN-(oxolan-3-ylmethyl)-2-(thiophen-3-ylmethylsulfanyl)ethanamine
SMILESc1cc(CSCCNCC2CCOC2)cs1
InChIInChI=1S/C12H19NOS2/c1-4-14-8-11(1)7-13-3-6-16-10-12-2-5-15-9-12/h2,5,9,11,13H,1,3-4,6-8,10H2
InChIKeyPXOAVYRXUZOXNV-UHFFFAOYSA-N
XLogP2.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 52.61
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

N-(oxolan-3-ylmethyl)-2-propylsulfanylethanamine
CID 62579243
1-cyclopropyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]ethanamine
CID 115676262
1-[(3S)-oxolan-3-yl]-N-(2-thiophen-3-ylethyl)methanesulfonamide
CID 164642999
N-(oxolan-3-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106495892
2-(2-fluorophenyl)sulfanyl-N-(oxolan-3-ylmethyl)ethanamine
CID 55092520
N-(oxan-4-ylmethyl)-2-prop-2-ynylsulfanylethanamine
CID 115685727
N-(oxolan-3-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine
CID 63830252
2-[(2-bromophenyl)methoxy]-N-(oxolan-3-ylmethyl)ethanamine
CID 82825971
3-[(oxolan-3-ylmethylamino)methyl]phenol
CID 60920792
2-benzylsulfanyl-N-(cyclohexylmethyl)ethanamine
CID 60665212
N-(oxolan-3-ylmethyl)propan-1-amine
CID 22355248
N-(oxolan-3-ylmethyl)-2-pyrazin-2-ylsulfanylethanamine
CID 63381591

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-3-ylmethyl)-2-(thiophen-3-ylmethylsulfanyl)ethanamine?
The IUPAC name of N-(oxolan-3-ylmethyl)-2-(thiophen-3-ylmethylsulfanyl)ethanamine (CID 115887244) is N-(oxolan-3-ylmethyl)-2-(thiophen-3-ylmethylsulfanyl)ethanamine.
What is the SMILES notation for N-(oxolan-3-ylmethyl)-2-(thiophen-3-ylmethylsulfanyl)ethanamine?
The canonical SMILES for N-(oxolan-3-ylmethyl)-2-(thiophen-3-ylmethylsulfanyl)ethanamine is c1cc(CSCCNCC2CCOC2)cs1.
What is the InChIKey of N-(oxolan-3-ylmethyl)-2-(thiophen-3-ylmethylsulfanyl)ethanamine?
The InChIKey is PXOAVYRXUZOXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS2/c1-4-14-8-11(1)7-13-3-6-16-10-12-2-5-15-9-12/h2,5,9,11,13H,1,3-4,6-8,10H2.
What are the key properties of N-(oxolan-3-ylmethyl)-2-(thiophen-3-ylmethylsulfanyl)ethanamine?
N-(oxolan-3-ylmethyl)-2-(thiophen-3-ylmethylsulfanyl)ethanamine has a molecular weight of 257.42 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-3-ylmethyl)-2-(thiophen-3-ylmethylsulfanyl)ethanamine is sourced from PubChem (CID 115887244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).