3-[[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]methylsulfanyl]butan-2-ol

C16H22O3S — CID 107771545

IUPAC3-[[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]methylsulfanyl]butan-2-ol
SMILESCOc1ccc(C#CCCO)cc1CSC(C)C(C)O
InChIInChI=1S/C16H22O3S/c1-12(18)13(2)20-11-15-10-14(6-4-5-9-17)7-8-16(15)19-3/h7-8,10,12-13,17-18H,5,9,11H2,1-3H3
InChIKeyMKGSQWPCZVOQBA-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.43
Rot. Bonds6

About 3-[[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]methylsulfanyl]butan-2-ol

3-[[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]methylsulfanyl]butan-2-ol (PubChem CID 107771545) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-[[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]methylsulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]methylsulfanyl]butan-2-ol
PubChem CID107771545
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name3-[[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]methylsulfanyl]butan-2-ol
SMILESCOc1ccc(C#CCCO)cc1CSC(C)C(C)O
InChIInChI=1S/C16H22O3S/c1-12(18)13(2)20-11-15-10-14(6-4-5-9-17)7-8-16(15)19-3/h7-8,10,12-13,17-18H,5,9,11H2,1-3H3
InChIKeyMKGSQWPCZVOQBA-UHFFFAOYSA-N
XLogP2.43
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]methylsulfanyl]butan-2-ol with MolForge

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Related Compounds

4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754500
4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754533
3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol
CID 103706018
2-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methylsulfanyl]ethanol
CID 54969627
4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol
CID 63214458
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 54970322
1-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methyl-methylamino]propan-2-ol
CID 62337153
4-(6-methoxynaphthalen-2-yl)but-3-yn-1-ol
CID 54995677
4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214588
methyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate
CID 54966436
4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol
CID 130712503
4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol
CID 63214237

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]methylsulfanyl]butan-2-ol?
The IUPAC name of 3-[[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]methylsulfanyl]butan-2-ol (CID 107771545) is 3-[[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]methylsulfanyl]butan-2-ol.
What is the SMILES notation for 3-[[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]methylsulfanyl]butan-2-ol?
The canonical SMILES for 3-[[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]methylsulfanyl]butan-2-ol is COc1ccc(C#CCCO)cc1CSC(C)C(C)O.
What is the InChIKey of 3-[[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]methylsulfanyl]butan-2-ol?
The InChIKey is MKGSQWPCZVOQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-12(18)13(2)20-11-15-10-14(6-4-5-9-17)7-8-16(15)19-3/h7-8,10,12-13,17-18H,5,9,11H2,1-3H3.
What are the key properties of 3-[[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]methylsulfanyl]butan-2-ol?
3-[[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]methylsulfanyl]butan-2-ol has a molecular weight of 294.42 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]methylsulfanyl]butan-2-ol is sourced from PubChem (CID 107771545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).