S-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl] 2-methylpropanethioate

C11H12O2S — CID 173390465

IUPACS-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl] 2-methylpropanethioate
SMILESCC(C)C(=O)SC1=CCC(=C=O)C=C1
InChIInChI=1S/C11H12O2S/c1-8(2)11(13)14-10-5-3-9(7-12)4-6-10/h3,5-6,8H,4H2,1-2H3
InChIKeyHBNRUGVSXUUUCN-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.50
Rot. Bonds2

About S-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl] 2-methylpropanethioate

S-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl] 2-methylpropanethioate (PubChem CID 173390465) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is S-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl] 2-methylpropanethioate
PubChem CID173390465
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC NameS-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl] 2-methylpropanethioate
SMILESCC(C)C(=O)SC1=CCC(=C=O)C=C1
InChIInChI=1S/C11H12O2S/c1-8(2)11(13)14-10-5-3-9(7-12)4-6-10/h3,5-6,8H,4H2,1-2H3
InChIKeyHBNRUGVSXUUUCN-UHFFFAOYSA-N
XLogP2.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl] 2-methylpropanethioate?
The IUPAC name of S-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl] 2-methylpropanethioate (CID 173390465) is S-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl] 2-methylpropanethioate.
What is the SMILES notation for S-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl] 2-methylpropanethioate?
The canonical SMILES for S-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl] 2-methylpropanethioate is CC(C)C(=O)SC1=CCC(=C=O)C=C1.
What is the InChIKey of S-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl] 2-methylpropanethioate?
The InChIKey is HBNRUGVSXUUUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-8(2)11(13)14-10-5-3-9(7-12)4-6-10/h3,5-6,8H,4H2,1-2H3.
What are the key properties of S-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl] 2-methylpropanethioate?
S-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl] 2-methylpropanethioate has a molecular weight of 208.28 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl] 2-methylpropanethioate is sourced from PubChem (CID 173390465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).