3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol

C16H22O2S — CID 107754586

IUPAC3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol
SMILESCOc1ccc(CSCCC(C)C)cc1C#CCO
InChIInChI=1S/C16H22O2S/c1-13(2)8-10-19-12-14-6-7-16(18-3)15(11-14)5-4-9-17/h6-7,11,13,17H,8-10,12H2,1-3H3
InChIKeyREUFZHGAIXNZCB-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.32
Rot. Bonds6

About 3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol

3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol (PubChem CID 107754586) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol
PubChem CID107754586
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol
SMILESCOc1ccc(CSCCC(C)C)cc1C#CCO
InChIInChI=1S/C16H22O2S/c1-13(2)8-10-19-12-14-6-7-16(18-3)15(11-14)5-4-9-17/h6-7,11,13,17H,8-10,12H2,1-3H3
InChIKeyREUFZHGAIXNZCB-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide
CID 114231350
3-[5-(cyclopentylmethylsulfanylmethyl)-2-methoxyphenyl]prop-2-yn-1-ol
CID 63120155
3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol
CID 54974859
4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754533
3-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-methoxyphenyl]prop-2-yn-1-ol
CID 62404649
1,4-bis(3-methylbutylsulfanylmethyl)benzene
CID 10686441
3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol
CID 71346014
methyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate
CID 65341750
3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol
CID 54974372
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile
CID 106950928
3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol
CID 54974432
3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol
CID 104968463

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol (CID 107754586) is 3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol is COc1ccc(CSCCC(C)C)cc1C#CCO.
What is the InChIKey of 3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The InChIKey is REUFZHGAIXNZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-13(2)8-10-19-12-14-6-7-16(18-3)15(11-14)5-4-9-17/h6-7,11,13,17H,8-10,12H2,1-3H3.
What are the key properties of 3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
3-[2-methoxy-5-(3-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-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 107754586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).