4-[3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol

C16H20O2S — CID 106495405

IUPAC4-[3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cccc(CSCC2CCCO2)c1
InChIInChI=1S/C16H20O2S/c17-9-2-1-5-14-6-3-7-15(11-14)12-19-13-16-8-4-10-18-16/h3,6-7,11,16-17H,2,4,8-10,12-13H2
InChIKeyUAGPFWIVKMBFOA-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.83
Rot. Bonds5

About 4-[3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol

4-[3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol (PubChem CID 106495405) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 4-[3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol
PubChem CID106495405
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name4-[3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cccc(CSCC2CCCO2)c1
InChIInChI=1S/C16H20O2S/c17-9-2-1-5-14-6-3-7-15(11-14)12-19-13-16-8-4-10-18-16/h3,6-7,11,16-17H,2,4,8-10,12-13H2
InChIKeyUAGPFWIVKMBFOA-UHFFFAOYSA-N
XLogP2.83
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.83
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-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide
CID 106494594
4-[4-methoxy-2-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 106495400
4-[3-(butylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 54974433
4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol
CID 62972396
4-(4-hydroxybut-1-ynyl)-N-(oxolan-2-ylmethyl)benzamide
CID 60817167
2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline
CID 106494229
N'-hydroxy-2-methoxy-4-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide
CID 106791859
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 61433728
4-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969840
4-[3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol
CID 81208031
4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 63217778
4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-3-carboxamide
CID 83099089

Frequently Asked Questions

What is the IUPAC name of 4-[3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol (CID 106495405) is 4-[3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol is OCCC#Cc1cccc(CSCC2CCCO2)c1.
What is the InChIKey of 4-[3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The InChIKey is UAGPFWIVKMBFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c17-9-2-1-5-14-6-3-7-15(11-14)12-19-13-16-8-4-10-18-16/h3,6-7,11,16-17H,2,4,8-10,12-13H2.
What are the key properties of 4-[3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol?
4-[3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol has a molecular weight of 276.40 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 106495405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).