3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol

C14H18O2S — CID 65323426

IUPAC3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
SMILESCOc1ccc(C#CCO)c(CSC(C)C)c1
InChIInChI=1S/C14H18O2S/c1-11(2)17-10-13-9-14(16-3)7-6-12(13)5-4-8-15/h6-7,9,11,15H,8,10H2,1-3H3
InChIKeyCJAGZBZKYAPWBJ-UHFFFAOYSA-N
MW250.36 g/mol
LogP2.68
Rot. Bonds4

About 3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol

3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol (PubChem CID 65323426) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
PubChem CID65323426
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
SMILESCOc1ccc(C#CCO)c(CSC(C)C)c1
InChIInChI=1S/C14H18O2S/c1-11(2)17-10-13-9-14(16-3)7-6-12(13)5-4-8-15/h6-7,9,11,15H,8,10H2,1-3H3
InChIKeyCJAGZBZKYAPWBJ-UHFFFAOYSA-N
XLogP2.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 107754558
3-[4-methoxy-2-(2-methylpropoxymethyl)phenyl]prop-2-yn-1-ol
CID 65323849
3-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]prop-2-yn-1-ol
CID 65323471
3-[2-(ethoxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
CID 65323748
3-[4-methoxy-2-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 82938802
3-[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 115383351
2-bromo-4-methoxy-1-(propan-2-ylsulfanylmethyl)benzene
CID 117221433
4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754544
3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 65323953
3-[2-(2,2-difluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol
CID 104706494
2-[2-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]acetic acid
CID 169485688
3-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 65324048

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol (CID 65323426) is 3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol is COc1ccc(C#CCO)c(CSC(C)C)c1.
What is the InChIKey of 3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The InChIKey is CJAGZBZKYAPWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-11(2)17-10-13-9-14(16-3)7-6-12(13)5-4-8-15/h6-7,9,11,15H,8,10H2,1-3H3.
What are the key properties of 3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol has a molecular weight of 250.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 65323426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).