4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol

C17H24O2S — CID 107754533

IUPAC4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESCOc1ccc(CSC(C)C(C)C)cc1C#CCCO
InChIInChI=1S/C17H24O2S/c1-13(2)14(3)20-12-15-8-9-17(19-4)16(11-15)7-5-6-10-18/h8-9,11,13-14,18H,6,10,12H2,1-4H3
InChIKeyGSWRXWIZNCKFEC-UHFFFAOYSA-N
MW292.44 g/mol
LogP3.71
Rot. Bonds6

About 4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol

4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol (PubChem CID 107754533) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
PubChem CID107754533
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESCOc1ccc(CSC(C)C(C)C)cc1C#CCCO
InChIInChI=1S/C17H24O2S/c1-13(2)14(3)20-12-15-8-9-17(19-4)16(11-15)7-5-6-10-18/h8-9,11,13-14,18H,6,10,12H2,1-4H3
InChIKeyGSWRXWIZNCKFEC-UHFFFAOYSA-N
XLogP3.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
CID 113285865
4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol
CID 102983285
3-[[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]methylsulfanyl]butan-2-ol
CID 107771545
2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene
CID 107754272
3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 107754586
4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 115987066
3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol
CID 54974859
2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid
CID 170468567
N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide
CID 61034218
3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide
CID 104553597
2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide
CID 114231350
1-[[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]methyl]-3-methylpyrrolidin-3-ol
CID 103357980

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol (CID 107754533) is 4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol is COc1ccc(CSC(C)C(C)C)cc1C#CCCO.
What is the InChIKey of 4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The InChIKey is GSWRXWIZNCKFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-13(2)14(3)20-12-15-8-9-17(19-4)16(11-15)7-5-6-10-18/h8-9,11,13-14,18H,6,10,12H2,1-4H3.
What are the key properties of 4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol has a molecular weight of 292.44 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 107754533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).