4-[4-methoxy-2-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol

C17H22O3S — CID 106495400

IUPAC4-[4-methoxy-2-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESCOc1ccc(C#CCCO)c(CSCC2CCCO2)c1
InChIInChI=1S/C17H22O3S/c1-19-16-8-7-14(5-2-3-9-18)15(11-16)12-21-13-17-6-4-10-20-17/h7-8,11,17-18H,3-4,6,9-10,12-13H2,1H3
InChIKeyQHTIXXAUNUNLCD-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.84
Rot. Bonds6

About 4-[4-methoxy-2-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol

4-[4-methoxy-2-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol (PubChem CID 106495400) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-[4-methoxy-2-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-methoxy-2-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol
PubChem CID106495400
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name4-[4-methoxy-2-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESCOc1ccc(C#CCCO)c(CSCC2CCCO2)c1
InChIInChI=1S/C17H22O3S/c1-19-16-8-7-14(5-2-3-9-18)15(11-16)12-21-13-17-6-4-10-20-17/h7-8,11,17-18H,3-4,6,9-10,12-13H2,1H3
InChIKeyQHTIXXAUNUNLCD-UHFFFAOYSA-N
XLogP2.84
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-methoxy-2-(oxolan-2-ylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 65323992
4-[2-[(dimethylamino)methyl]-4-methoxyphenyl]but-3-yn-1-ol
CID 65322572
4-[3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 106495405
4-[4-methoxy-2-(oxolan-3-ylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 65323803
3-[5-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 104706417
4-[4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 65322907
4-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]but-3-yn-1-ol
CID 65323848
4-[4-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 65322187
4-[4-methoxy-2-(propoxymethyl)phenyl]but-3-yn-1-ol
CID 65323564
4-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]but-3-yn-1-ol
CID 65322757
1-[[2-(4-hydroxybut-1-ynyl)-5-methoxyphenyl]methyl-methylamino]-2-methylpropan-2-ol
CID 79379703
4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 115987090

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-2-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-methoxy-2-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol (CID 106495400) is 4-[4-methoxy-2-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-methoxy-2-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-methoxy-2-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol is COc1ccc(C#CCCO)c(CSCC2CCCO2)c1.
What is the InChIKey of 4-[4-methoxy-2-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The InChIKey is QHTIXXAUNUNLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-19-16-8-7-14(5-2-3-9-18)15(11-16)12-21-13-17-6-4-10-20-17/h7-8,11,17-18H,3-4,6,9-10,12-13H2,1H3.
What are the key properties of 4-[4-methoxy-2-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol?
4-[4-methoxy-2-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol has a molecular weight of 306.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-2-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 106495400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).