5-ethenylsulfanyl-6-methyl-4,4-dioxo-4λ6-thiaspiro[2.5]oct-5-en-7-ol

C10H14O3S2 — CID 163962547

IUPAC5-ethenylsulfanyl-6-methyl-4,4-dioxo-4λ6-thiaspiro[2.5]oct-5-en-7-ol
SMILESC=CSC1=C(C)C(O)CC2(CC2)S1(=O)=O
InChIInChI=1S/C10H14O3S2/c1-3-14-9-7(2)8(11)6-10(4-5-10)15(9,12)13/h3,8,11H,1,4-6H2,2H3
InChIKeySIUKQBCWBNIBQW-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.81
Rot. Bonds2

About 5-ethenylsulfanyl-6-methyl-4,4-dioxo-4λ6-thiaspiro[2.5]oct-5-en-7-ol

5-ethenylsulfanyl-6-methyl-4,4-dioxo-4λ6-thiaspiro[2.5]oct-5-en-7-ol (PubChem CID 163962547) has the molecular formula C10H14O3S2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 5-ethenylsulfanyl-6-methyl-4,4-dioxo-4λ6-thiaspiro[2.5]oct-5-en-7-ol.

Molecular Properties

Compound Name5-ethenylsulfanyl-6-methyl-4,4-dioxo-4λ6-thiaspiro[2.5]oct-5-en-7-ol
PubChem CID163962547
Molecular FormulaC10H14O3S2
Molecular Weight246.35 g/mol
Exact Mass246.04
IUPAC Name5-ethenylsulfanyl-6-methyl-4,4-dioxo-4λ6-thiaspiro[2.5]oct-5-en-7-ol
SMILESC=CSC1=C(C)C(O)CC2(CC2)S1(=O)=O
InChIInChI=1S/C10H14O3S2/c1-3-14-9-7(2)8(11)6-10(4-5-10)15(9,12)13/h3,8,11H,1,4-6H2,2H3
InChIKeySIUKQBCWBNIBQW-UHFFFAOYSA-N
XLogP1.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethenylsulfanyl-6-methyl-4,4-dioxo-4λ6-thiaspiro[2.5]oct-5-en-7-ol?
The IUPAC name of 5-ethenylsulfanyl-6-methyl-4,4-dioxo-4λ6-thiaspiro[2.5]oct-5-en-7-ol (CID 163962547) is 5-ethenylsulfanyl-6-methyl-4,4-dioxo-4λ6-thiaspiro[2.5]oct-5-en-7-ol.
What is the SMILES notation for 5-ethenylsulfanyl-6-methyl-4,4-dioxo-4λ6-thiaspiro[2.5]oct-5-en-7-ol?
The canonical SMILES for 5-ethenylsulfanyl-6-methyl-4,4-dioxo-4λ6-thiaspiro[2.5]oct-5-en-7-ol is C=CSC1=C(C)C(O)CC2(CC2)S1(=O)=O.
What is the InChIKey of 5-ethenylsulfanyl-6-methyl-4,4-dioxo-4λ6-thiaspiro[2.5]oct-5-en-7-ol?
The InChIKey is SIUKQBCWBNIBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S2/c1-3-14-9-7(2)8(11)6-10(4-5-10)15(9,12)13/h3,8,11H,1,4-6H2,2H3.
What are the key properties of 5-ethenylsulfanyl-6-methyl-4,4-dioxo-4λ6-thiaspiro[2.5]oct-5-en-7-ol?
5-ethenylsulfanyl-6-methyl-4,4-dioxo-4λ6-thiaspiro[2.5]oct-5-en-7-ol has a molecular weight of 246.35 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenylsulfanyl-6-methyl-4,4-dioxo-4λ6-thiaspiro[2.5]oct-5-en-7-ol is sourced from PubChem (CID 163962547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).