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

C16H22O2S — CID 107754504

IUPAC3-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-ol
SMILESCCCCCSCCOc1ccc(C#CCO)cc1
InChIInChI=1S/C16H22O2S/c1-2-3-4-13-19-14-12-18-16-9-7-15(8-10-16)6-5-11-17/h7-10,17H,2-4,11-14H2,1H3
InChIKeyCWEXRQKCQKMLOI-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.33
Rot. Bonds8

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

3-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-ol (PubChem CID 107754504) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-ol
PubChem CID107754504
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name3-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-ol
SMILESCCCCCSCCOc1ccc(C#CCO)cc1
InChIInChI=1S/C16H22O2S/c1-2-3-4-13-19-14-12-18-16-9-7-15(8-10-16)6-5-11-17/h7-10,17H,2-4,11-14H2,1H3
InChIKeyCWEXRQKCQKMLOI-UHFFFAOYSA-N
XLogP3.33
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.33
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

3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol
CID 54956139
1-bromo-4-(2-pentylsulfanylethoxy)benzene
CID 107754232
3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine
CID 107754426
3-[4-(ethoxymethoxy)phenyl]prop-2-yn-1-ol
CID 65369709
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
2-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethylsulfanyl]ethanol
CID 54970369
3-[3-[2-(2-methoxyethylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol
CID 54974967
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
3-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-yn-1-ol
CID 54970283
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-ol (CID 107754504) is 3-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-ol is CCCCCSCCOc1ccc(C#CCO)cc1.
What is the InChIKey of 3-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-ol?
The InChIKey is CWEXRQKCQKMLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-2-3-4-13-19-14-12-18-16-9-7-15(8-10-16)6-5-11-17/h7-10,17H,2-4,11-14H2,1H3.
What are the key properties of 3-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-ol?
3-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-ol has a molecular weight of 278.42 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 107754504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).