3-[2-[(5-methoxythiophen-2-yl)methylamino]ethylsulfanyl]propan-1-ol

C11H19NO2S2 — CID 115702440

IUPAC3-[2-[(5-methoxythiophen-2-yl)methylamino]ethylsulfanyl]propan-1-ol
SMILESCOc1ccc(CNCCSCCCO)s1
InChIInChI=1S/C11H19NO2S2/c1-14-11-4-3-10(16-11)9-12-5-8-15-7-2-6-13/h3-4,12-13H,2,5-9H2,1H3
InChIKeyMBDGKKNJZNEIMX-UHFFFAOYSA-N
MW261.41 g/mol
LogP1.96
Rot. Bonds9

About 3-[2-[(5-methoxythiophen-2-yl)methylamino]ethylsulfanyl]propan-1-ol

3-[2-[(5-methoxythiophen-2-yl)methylamino]ethylsulfanyl]propan-1-ol (PubChem CID 115702440) has the molecular formula C11H19NO2S2 and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-[2-[(5-methoxythiophen-2-yl)methylamino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(5-methoxythiophen-2-yl)methylamino]ethylsulfanyl]propan-1-ol
PubChem CID115702440
Molecular FormulaC11H19NO2S2
Molecular Weight261.41 g/mol
Exact Mass261.09
IUPAC Name3-[2-[(5-methoxythiophen-2-yl)methylamino]ethylsulfanyl]propan-1-ol
SMILESCOc1ccc(CNCCSCCCO)s1
InChIInChI=1S/C11H19NO2S2/c1-14-11-4-3-10(16-11)9-12-5-8-15-7-2-6-13/h3-4,12-13H,2,5-9H2,1H3
InChIKeyMBDGKKNJZNEIMX-UHFFFAOYSA-N
XLogP1.96
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-methoxythiophen-2-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 115702501
2-[3-[(5-methoxythiophen-2-yl)methylamino]propoxy]ethanol
CID 103992523
N-[(5-methoxythiophen-2-yl)methyl]hexan-1-amine
CID 115702222
N-[(5-methoxythiophen-2-yl)methyl]-2-methylsulfinylethanamine
CID 115702493
2-cyclobutyl-N-[(5-methoxythiophen-2-yl)methyl]ethanamine
CID 115702786
3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649185
2-butylsulfanyl-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
CID 62578252
2-[(5-methoxythiophen-2-yl)methylamino]-N,N-dimethylacetamide
CID 115702261
2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol
CID 103649053
N-[(5-methoxythiophen-2-yl)methyl]-2-methylsulfinylpropan-1-amine
CID 115764056
3-[2-(furan-3-ylmethylamino)ethylsulfanyl]propan-1-ol;hydrochloride
CID 115616098
N-[(5-chlorothiophen-2-yl)methyl]-2-ethylsulfanylethanamine
CID 62576712

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-methoxythiophen-2-yl)methylamino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(5-methoxythiophen-2-yl)methylamino]ethylsulfanyl]propan-1-ol (CID 115702440) is 3-[2-[(5-methoxythiophen-2-yl)methylamino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(5-methoxythiophen-2-yl)methylamino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(5-methoxythiophen-2-yl)methylamino]ethylsulfanyl]propan-1-ol is COc1ccc(CNCCSCCCO)s1.
What is the InChIKey of 3-[2-[(5-methoxythiophen-2-yl)methylamino]ethylsulfanyl]propan-1-ol?
The InChIKey is MBDGKKNJZNEIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S2/c1-14-11-4-3-10(16-11)9-12-5-8-15-7-2-6-13/h3-4,12-13H,2,5-9H2,1H3.
What are the key properties of 3-[2-[(5-methoxythiophen-2-yl)methylamino]ethylsulfanyl]propan-1-ol?
3-[2-[(5-methoxythiophen-2-yl)methylamino]ethylsulfanyl]propan-1-ol has a molecular weight of 261.41 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-methoxythiophen-2-yl)methylamino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 115702440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).