8-phenylsulfanyl-1,4-dioxaspiro[4.4]non-7-ene

C13H14O2S — CID 13479854

IUPAC8-phenylsulfanyl-1,4-dioxaspiro[4.4]non-7-ene
SMILESC1=C(Sc2ccccc2)CC2(C1)OCCO2
InChIInChI=1S/C13H14O2S/c1-2-4-11(5-3-1)16-12-6-7-13(10-12)14-8-9-15-13/h1-6H,7-10H2
InChIKeyYGANSHMKYAQGMY-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.20
Rot. Bonds2

About 8-phenylsulfanyl-1,4-dioxaspiro[4.4]non-7-ene

8-phenylsulfanyl-1,4-dioxaspiro[4.4]non-7-ene (PubChem CID 13479854) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 8-phenylsulfanyl-1,4-dioxaspiro[4.4]non-7-ene.

Molecular Properties

Compound Name8-phenylsulfanyl-1,4-dioxaspiro[4.4]non-7-ene
PubChem CID13479854
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name8-phenylsulfanyl-1,4-dioxaspiro[4.4]non-7-ene
SMILESC1=C(Sc2ccccc2)CC2(C1)OCCO2
InChIInChI=1S/C13H14O2S/c1-2-4-11(5-3-1)16-12-6-7-13(10-12)14-8-9-15-13/h1-6H,7-10H2
InChIKeyYGANSHMKYAQGMY-UHFFFAOYSA-N
XLogP3.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
4-[Fluoro(phenylsulfanyl)methyl]-1,3-dioxolan-2-one
CID 11276240
4-(Phenylthiodifluoromethyl)-1,3-dioxolane-2-one
CID 11379595
8-(Benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane
CID 13479852
4-Phenylthiomethyl-1,3-dioxolan-2-one
CID 11195172
4-Phenylsulfanyl-[1,3]dioxolan-2-one
CID 11287057
4-Fluoro-4-phenylsulfanyl-1,3-dioxolan-2-one
CID 11367875
2-(Phenylsulfanylmethyl)-1,3-dioxolane
CID 10488127
2-Phenylsulfanyl-1,3-dioxolane
CID 14388133
(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 10977116
1,3-Dioxolane, 2-methyl-2-[2-(phenylsulfonyl)ethyl]-
CID 12222743
8-(Benzenesulfonyl)-1,4-dioxaspiro[4.5]dec-7-ene
CID 13213581

Frequently Asked Questions

What is the IUPAC name of 8-phenylsulfanyl-1,4-dioxaspiro[4.4]non-7-ene?
The IUPAC name of 8-phenylsulfanyl-1,4-dioxaspiro[4.4]non-7-ene (CID 13479854) is 8-phenylsulfanyl-1,4-dioxaspiro[4.4]non-7-ene.
What is the SMILES notation for 8-phenylsulfanyl-1,4-dioxaspiro[4.4]non-7-ene?
The canonical SMILES for 8-phenylsulfanyl-1,4-dioxaspiro[4.4]non-7-ene is C1=C(Sc2ccccc2)CC2(C1)OCCO2.
What is the InChIKey of 8-phenylsulfanyl-1,4-dioxaspiro[4.4]non-7-ene?
The InChIKey is YGANSHMKYAQGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-2-4-11(5-3-1)16-12-6-7-13(10-12)14-8-9-15-13/h1-6H,7-10H2.
What are the key properties of 8-phenylsulfanyl-1,4-dioxaspiro[4.4]non-7-ene?
8-phenylsulfanyl-1,4-dioxaspiro[4.4]non-7-ene has a molecular weight of 234.32 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenylsulfanyl-1,4-dioxaspiro[4.4]non-7-ene is sourced from PubChem (CID 13479854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).