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

C17H24O2S — CID 107754544

IUPAC4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESCCC(C)CSCc1cc(OC)ccc1C#CCCO
InChIInChI=1S/C17H24O2S/c1-4-14(2)12-20-13-16-11-17(19-3)9-8-15(16)7-5-6-10-18/h8-9,11,14,18H,4,6,10,12-13H2,1-3H3
InChIKeyNIXZADHKEYTFAL-UHFFFAOYSA-N
MW292.44 g/mol
LogP3.71
Rot. Bonds7

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

4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol (PubChem CID 107754544) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol
PubChem CID107754544
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESCCC(C)CSCc1cc(OC)ccc1C#CCCO
InChIInChI=1S/C17H24O2S/c1-4-14(2)12-20-13-16-11-17(19-3)9-8-15(16)7-5-6-10-18/h8-9,11,14,18H,4,6,10,12-13H2,1-3H3
InChIKeyNIXZADHKEYTFAL-UHFFFAOYSA-N
XLogP3.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.71
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
4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 115987090
4-[4-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 65322187
[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
CID 107754388
4-[2-[(dimethylamino)methyl]-4-methoxyphenyl]but-3-yn-1-ol
CID 65322572
4-[4-methoxy-2-(2-methylpropoxymethyl)phenyl]but-3-yn-1-ol
CID 65323850
4-[4-methoxy-2-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 106495400
4-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]but-3-yn-1-ol
CID 65322757
4-[4-methoxy-2-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 65322768
4-[4-methoxy-2-(propoxymethyl)phenyl]but-3-yn-1-ol
CID 65323564
3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 65323426
4-[4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 65322907

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol (CID 107754544) is 4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol is CCC(C)CSCc1cc(OC)ccc1C#CCCO.
What is the InChIKey of 4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The InChIKey is NIXZADHKEYTFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-4-14(2)12-20-13-16-11-17(19-3)9-8-15(16)7-5-6-10-18/h8-9,11,14,18H,4,6,10,12-13H2,1-3H3.
What are the key properties of 4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol?
4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol has a molecular weight of 292.44 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 107754544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).