1-[(2-methylpropan-2-yl)oxy]-6-phenylsulfanylhex-4-yn-2-ol

C16H22O2S — CID 21252999

IUPAC1-[(2-methylpropan-2-yl)oxy]-6-phenylsulfanylhex-4-yn-2-ol
SMILESCC(C)(C)OCC(O)CC#CCSc1ccccc1
InChIInChI=1S/C16H22O2S/c1-16(2,3)18-13-14(17)9-7-8-12-19-15-10-5-4-6-11-15/h4-6,10-11,14,17H,9,12-13H2,1-3H3
InChIKeyFJCHGZDSSQIPAU-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.35
Rot. Bonds5

About 1-[(2-methylpropan-2-yl)oxy]-6-phenylsulfanylhex-4-yn-2-ol

1-[(2-methylpropan-2-yl)oxy]-6-phenylsulfanylhex-4-yn-2-ol (PubChem CID 21252999) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]-6-phenylsulfanylhex-4-yn-2-ol.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]-6-phenylsulfanylhex-4-yn-2-ol
PubChem CID21252999
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name1-[(2-methylpropan-2-yl)oxy]-6-phenylsulfanylhex-4-yn-2-ol
SMILESCC(C)(C)OCC(O)CC#CCSc1ccccc1
InChIInChI=1S/C16H22O2S/c1-16(2,3)18-13-14(17)9-7-8-12-19-15-10-5-4-6-11-15/h4-6,10-11,14,17H,9,12-13H2,1-3H3
InChIKeyFJCHGZDSSQIPAU-UHFFFAOYSA-N
XLogP3.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-6-phenylsulfanylhex-4-yn-2-ol?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-6-phenylsulfanylhex-4-yn-2-ol (CID 21252999) is 1-[(2-methylpropan-2-yl)oxy]-6-phenylsulfanylhex-4-yn-2-ol.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]-6-phenylsulfanylhex-4-yn-2-ol?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]-6-phenylsulfanylhex-4-yn-2-ol is CC(C)(C)OCC(O)CC#CCSc1ccccc1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]-6-phenylsulfanylhex-4-yn-2-ol?
The InChIKey is FJCHGZDSSQIPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-16(2,3)18-13-14(17)9-7-8-12-19-15-10-5-4-6-11-15/h4-6,10-11,14,17H,9,12-13H2,1-3H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]-6-phenylsulfanylhex-4-yn-2-ol?
1-[(2-methylpropan-2-yl)oxy]-6-phenylsulfanylhex-4-yn-2-ol has a molecular weight of 278.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]-6-phenylsulfanylhex-4-yn-2-ol is sourced from PubChem (CID 21252999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).