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

C16H20O2S — CID 63115354

IUPAC3-[4-(2-cyclopentylsulfanylethoxy)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(OCCSC2CCCC2)cc1
InChIInChI=1S/C16H20O2S/c17-11-3-4-14-7-9-15(10-8-14)18-12-13-19-16-5-1-2-6-16/h7-10,16-17H,1-2,5-6,11-13H2
InChIKeyVTOSKIUMMFJJBK-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.09
Rot. Bonds5

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

3-[4-(2-cyclopentylsulfanylethoxy)phenyl]prop-2-yn-1-ol (PubChem CID 63115354) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-[4-(2-cyclopentylsulfanylethoxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-(2-cyclopentylsulfanylethoxy)phenyl]prop-2-yn-1-ol
PubChem CID63115354
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name3-[4-(2-cyclopentylsulfanylethoxy)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(OCCSC2CCCC2)cc1
InChIInChI=1S/C16H20O2S/c17-11-3-4-14-7-9-15(10-8-14)18-12-13-19-16-5-1-2-6-16/h7-10,16-17H,1-2,5-6,11-13H2
InChIKeyVTOSKIUMMFJJBK-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
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-[3-[2-(oxan-4-ylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol
CID 62990503
3-[4-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 107913129
3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol
CID 54956139
4-(3-cyclopentylsulfanylpropoxy)benzoic acid
CID 63115753
3-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-ol
CID 107754504
3-[4-[2-[cyclopropyl(cyclopropylmethyl)amino]ethoxy]phenyl]prop-2-yn-1-ol
CID 64520625
1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-methylpiperidin-2-one
CID 104680297
3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 103537583
3-(2-cyclohexylsulfanylethoxy)benzoic acid
CID 60874387
3-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-yn-1-ol
CID 54970283
3-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]prop-2-yn-1-ol
CID 62253112
3-[2-(4-methoxyphenoxy)ethylsulfanyl]piperidine
CID 84755004

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclopentylsulfanylethoxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-(2-cyclopentylsulfanylethoxy)phenyl]prop-2-yn-1-ol (CID 63115354) is 3-[4-(2-cyclopentylsulfanylethoxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-(2-cyclopentylsulfanylethoxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-(2-cyclopentylsulfanylethoxy)phenyl]prop-2-yn-1-ol is OCC#Cc1ccc(OCCSC2CCCC2)cc1.
What is the InChIKey of 3-[4-(2-cyclopentylsulfanylethoxy)phenyl]prop-2-yn-1-ol?
The InChIKey is VTOSKIUMMFJJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c17-11-3-4-14-7-9-15(10-8-14)18-12-13-19-16-5-1-2-6-16/h7-10,16-17H,1-2,5-6,11-13H2.
What are the key properties of 3-[4-(2-cyclopentylsulfanylethoxy)phenyl]prop-2-yn-1-ol?
3-[4-(2-cyclopentylsulfanylethoxy)phenyl]prop-2-yn-1-ol has a molecular weight of 276.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyclopentylsulfanylethoxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 63115354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).