4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol

C16H22O3S — CID 63855411

IUPAC4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol
SMILESCOCCCSCCOc1cccc(C#CCCO)c1
InChIInChI=1S/C16H22O3S/c1-18-10-5-12-20-13-11-19-16-8-4-7-15(14-16)6-2-3-9-17/h4,7-8,14,17H,3,5,9-13H2,1H3
InChIKeyWDRNFYABALQXED-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.57
Rot. Bonds9

About 4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol

4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol (PubChem CID 63855411) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol
PubChem CID63855411
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol
SMILESCOCCCSCCOc1cccc(C#CCCO)c1
InChIInChI=1S/C16H22O3S/c1-18-10-5-12-20-13-11-19-16-8-4-7-15(14-16)6-2-3-9-17/h4,7-8,14,17H,3,5,9-13H2,1H3
InChIKeyWDRNFYABALQXED-UHFFFAOYSA-N
XLogP2.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.57
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

3-[3-[2-(2-methoxyethylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol
CID 54974967
4-[3-(2-propan-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol
CID 54975022
4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421
4-(3-hexoxyphenyl)but-3-yn-1-ol
CID 54923468
4-[3-(3-fluoropropoxy)phenyl]but-3-yn-1-ol
CID 81114378
4-[3-(ethoxymethoxy)phenyl]but-3-yn-1-ol
CID 65369770
4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol
CID 54974912
4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol
CID 60800438
3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine
CID 107754426
4-[3-[2-(diethylamino)ethoxy]phenyl]but-3-yn-1-ol
CID 54923470
4-[3-(2-pyrazin-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol
CID 63381290
4-[3-[2-(1,3-oxazol-2-ylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol
CID 106924439

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol (CID 63855411) is 4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol is COCCCSCCOc1cccc(C#CCCO)c1.
What is the InChIKey of 4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol?
The InChIKey is WDRNFYABALQXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-18-10-5-12-20-13-11-19-16-8-4-7-15(14-16)6-2-3-9-17/h4,7-8,14,17H,3,5,9-13H2,1H3.
What are the key properties of 4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol?
4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol has a molecular weight of 294.42 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 63855411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).