8-(1-phenylsulfanylethenyl)-1,4-dioxaspiro[4.5]decan-8-ol

C16H20O3S — CID 10880869

IUPAC8-(1-phenylsulfanylethenyl)-1,4-dioxaspiro[4.5]decan-8-ol
SMILESC=C(Sc1ccccc1)C1(O)CCC2(CC1)OCCO2
InChIInChI=1S/C16H20O3S/c1-13(20-14-5-3-2-4-6-14)15(17)7-9-16(10-8-15)18-11-12-19-16/h2-6,17H,1,7-12H2
InChIKeyBPPOCAHLHHZBIB-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.34
Rot. Bonds3

About 8-(1-phenylsulfanylethenyl)-1,4-dioxaspiro[4.5]decan-8-ol

8-(1-phenylsulfanylethenyl)-1,4-dioxaspiro[4.5]decan-8-ol (PubChem CID 10880869) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 8-(1-phenylsulfanylethenyl)-1,4-dioxaspiro[4.5]decan-8-ol.

Molecular Properties

Compound Name8-(1-phenylsulfanylethenyl)-1,4-dioxaspiro[4.5]decan-8-ol
PubChem CID10880869
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name8-(1-phenylsulfanylethenyl)-1,4-dioxaspiro[4.5]decan-8-ol
SMILESC=C(Sc1ccccc1)C1(O)CCC2(CC1)OCCO2
InChIInChI=1S/C16H20O3S/c1-13(20-14-5-3-2-4-6-14)15(17)7-9-16(10-8-15)18-11-12-19-16/h2-6,17H,1,7-12H2
InChIKeyBPPOCAHLHHZBIB-UHFFFAOYSA-N
XLogP3.34
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(1-phenylsulfanylethenyl)-1,4-dioxaspiro[4.5]decan-8-ol?
The IUPAC name of 8-(1-phenylsulfanylethenyl)-1,4-dioxaspiro[4.5]decan-8-ol (CID 10880869) is 8-(1-phenylsulfanylethenyl)-1,4-dioxaspiro[4.5]decan-8-ol.
What is the SMILES notation for 8-(1-phenylsulfanylethenyl)-1,4-dioxaspiro[4.5]decan-8-ol?
The canonical SMILES for 8-(1-phenylsulfanylethenyl)-1,4-dioxaspiro[4.5]decan-8-ol is C=C(Sc1ccccc1)C1(O)CCC2(CC1)OCCO2.
What is the InChIKey of 8-(1-phenylsulfanylethenyl)-1,4-dioxaspiro[4.5]decan-8-ol?
The InChIKey is BPPOCAHLHHZBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-13(20-14-5-3-2-4-6-14)15(17)7-9-16(10-8-15)18-11-12-19-16/h2-6,17H,1,7-12H2.
What are the key properties of 8-(1-phenylsulfanylethenyl)-1,4-dioxaspiro[4.5]decan-8-ol?
8-(1-phenylsulfanylethenyl)-1,4-dioxaspiro[4.5]decan-8-ol has a molecular weight of 292.40 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-phenylsulfanylethenyl)-1,4-dioxaspiro[4.5]decan-8-ol is sourced from PubChem (CID 10880869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).