3-[3-[2-(2-methoxyethylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol

C14H18O3S — CID 54974967

IUPAC3-[3-[2-(2-methoxyethylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol
SMILESCOCCSCCOc1cccc(C#CCO)c1
InChIInChI=1S/C14H18O3S/c1-16-8-10-18-11-9-17-14-6-2-4-13(12-14)5-3-7-15/h2,4,6,12,15H,7-11H2,1H3
InChIKeyLHFGSGRKUCMESB-UHFFFAOYSA-N
MW266.36 g/mol
LogP1.79
Rot. Bonds7

About 3-[3-[2-(2-methoxyethylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol

3-[3-[2-(2-methoxyethylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol (PubChem CID 54974967) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 3-[3-[2-(2-methoxyethylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[2-(2-methoxyethylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol
PubChem CID54974967
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name3-[3-[2-(2-methoxyethylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol
SMILESCOCCSCCOc1cccc(C#CCO)c1
InChIInChI=1S/C14H18O3S/c1-16-8-10-18-11-9-17-14-6-2-4-13(12-14)5-3-7-15/h2,4,6,12,15H,7-11H2,1H3
InChIKeyLHFGSGRKUCMESB-UHFFFAOYSA-N
XLogP1.79
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
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

4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol
CID 63855411
3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine
CID 107754426
3-[3-[2-(oxan-4-ylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol
CID 62990503
3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol
CID 113327190
1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
CID 60732563
4-[3-(2-propan-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol
CID 54975022
3-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-ol
CID 107754504
2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol
CID 104553956
3-[3-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 107913130
3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine
CID 104564421
3-[3-(4-methylphenoxy)phenyl]prop-2-yn-1-ol
CID 139677228
3-[3-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]ethoxy]phenyl]prop-2-yn-1-ol
CID 63865200

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2-methoxyethylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[2-(2-methoxyethylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol (CID 54974967) is 3-[3-[2-(2-methoxyethylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[2-(2-methoxyethylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[2-(2-methoxyethylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol is COCCSCCOc1cccc(C#CCO)c1.
What is the InChIKey of 3-[3-[2-(2-methoxyethylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol?
The InChIKey is LHFGSGRKUCMESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-16-8-10-18-11-9-17-14-6-2-4-13(12-14)5-3-7-15/h2,4,6,12,15H,7-11H2,1H3.
What are the key properties of 3-[3-[2-(2-methoxyethylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol?
3-[3-[2-(2-methoxyethylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol has a molecular weight of 266.36 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2-methoxyethylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 54974967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).