2-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methylsulfanyl]ethanol

C13H17NO2S — CID 54969627

IUPAC2-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methylsulfanyl]ethanol
SMILESCOc1ccc(C#CCN)cc1CSCCO
InChIInChI=1S/C13H17NO2S/c1-16-13-5-4-11(3-2-6-14)9-12(13)10-17-8-7-15/h4-5,9,15H,6-8,10,14H2,1H3
InChIKeyVMZZGUCFCKBJFO-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.23
Rot. Bonds5

About 2-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methylsulfanyl]ethanol

2-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methylsulfanyl]ethanol (PubChem CID 54969627) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methylsulfanyl]ethanol
PubChem CID54969627
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methylsulfanyl]ethanol
SMILESCOc1ccc(C#CCN)cc1CSCCO
InChIInChI=1S/C13H17NO2S/c1-16-13-5-4-11(3-2-6-14)9-12(13)10-17-8-7-15/h4-5,9,15H,6-8,10,14H2,1H3
InChIKeyVMZZGUCFCKBJFO-UHFFFAOYSA-N
XLogP1.23
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 54970018
4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754500
3-(3-fluoro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60799775
1-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methyl-methylamino]propan-2-ol
CID 62337153
3-[[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]methylsulfanyl]butan-2-ol
CID 107771545
3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60802193
2-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethylsulfanyl]ethanol
CID 54970369
3-[4-methoxy-3-(pentan-2-yloxymethyl)phenyl]prop-2-yn-1-amine
CID 102983240
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]ethanamine;hydrochloride
CID 17384253
3-[3-(cyclopentylmethoxymethyl)-4-methoxyphenyl]prop-2-yn-1-amine
CID 66323088
5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pentan-1-ol
CID 110923614
2-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]ethanol
CID 64612522

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methylsulfanyl]ethanol?
The IUPAC name of 2-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methylsulfanyl]ethanol (CID 54969627) is 2-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methylsulfanyl]ethanol.
What is the SMILES notation for 2-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methylsulfanyl]ethanol?
The canonical SMILES for 2-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methylsulfanyl]ethanol is COc1ccc(C#CCN)cc1CSCCO.
What is the InChIKey of 2-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methylsulfanyl]ethanol?
The InChIKey is VMZZGUCFCKBJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-16-13-5-4-11(3-2-6-14)9-12(13)10-17-8-7-15/h4-5,9,15H,6-8,10,14H2,1H3.
What are the key properties of 2-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methylsulfanyl]ethanol?
2-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methylsulfanyl]ethanol has a molecular weight of 251.35 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methylsulfanyl]ethanol is sourced from PubChem (CID 54969627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).