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

C16H22O2S — CID 107754558

IUPAC3-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol
SMILESCCC(C)CSCc1cc(OC)ccc1C#CCO
InChIInChI=1S/C16H22O2S/c1-4-13(2)11-19-12-15-10-16(18-3)8-7-14(15)6-5-9-17/h7-8,10,13,17H,4,9,11-12H2,1-3H3
InChIKeyPHWQVYNERZTGHK-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.32
Rot. Bonds6

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

3-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol (PubChem CID 107754558) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol
PubChem CID107754558
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name3-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol
SMILESCCC(C)CSCc1cc(OC)ccc1C#CCO
InChIInChI=1S/C16H22O2S/c1-4-13(2)11-19-12-15-10-16(18-3)8-7-14(15)6-5-9-17/h7-8,10,13,17H,4,9,11-12H2,1-3H3
InChIKeyPHWQVYNERZTGHK-UHFFFAOYSA-N
XLogP3.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.32
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

4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754544
3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 65323426
[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
CID 107754388
3-[2-(ethoxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
CID 65323748
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-[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
4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 115987090
3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 65323953
3-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 65324048
3-(4-butan-2-yloxy-2-methylphenyl)prop-2-yn-1-ol
CID 83134235

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol (CID 107754558) is 3-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol is CCC(C)CSCc1cc(OC)ccc1C#CCO.
What is the InChIKey of 3-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The InChIKey is PHWQVYNERZTGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-4-13(2)11-19-12-15-10-16(18-3)8-7-14(15)6-5-9-17/h7-8,10,13,17H,4,9,11-12H2,1-3H3.
What are the key properties of 3-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
3-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol has a molecular weight of 278.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 107754558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).