S-methyl 2-cyclohexa-1,5-dien-1-ylethanethioate

C9H12OS — CID 166895563

IUPACS-methyl 2-cyclohexa-1,5-dien-1-ylethanethioate
SMILESCSC(=O)CC1=CCCC=C1
InChIInChI=1S/C9H12OS/c1-11-9(10)7-8-5-3-2-4-6-8/h3,5-6H,2,4,7H2,1H3
InChIKeyMEUKETKEFQTXQM-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.54
Rot. Bonds2

About S-methyl 2-cyclohexa-1,5-dien-1-ylethanethioate

S-methyl 2-cyclohexa-1,5-dien-1-ylethanethioate (PubChem CID 166895563) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is S-methyl 2-cyclohexa-1,5-dien-1-ylethanethioate.

Molecular Properties

Compound NameS-methyl 2-cyclohexa-1,5-dien-1-ylethanethioate
PubChem CID166895563
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC NameS-methyl 2-cyclohexa-1,5-dien-1-ylethanethioate
SMILESCSC(=O)CC1=CCCC=C1
InChIInChI=1S/C9H12OS/c1-11-9(10)7-8-5-3-2-4-6-8/h3,5-6H,2,4,7H2,1H3
InChIKeyMEUKETKEFQTXQM-UHFFFAOYSA-N
XLogP2.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 2-cyclohexa-1,5-dien-1-ylethanethioate?
The IUPAC name of S-methyl 2-cyclohexa-1,5-dien-1-ylethanethioate (CID 166895563) is S-methyl 2-cyclohexa-1,5-dien-1-ylethanethioate.
What is the SMILES notation for S-methyl 2-cyclohexa-1,5-dien-1-ylethanethioate?
The canonical SMILES for S-methyl 2-cyclohexa-1,5-dien-1-ylethanethioate is CSC(=O)CC1=CCCC=C1.
What is the InChIKey of S-methyl 2-cyclohexa-1,5-dien-1-ylethanethioate?
The InChIKey is MEUKETKEFQTXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-11-9(10)7-8-5-3-2-4-6-8/h3,5-6H,2,4,7H2,1H3.
What are the key properties of S-methyl 2-cyclohexa-1,5-dien-1-ylethanethioate?
S-methyl 2-cyclohexa-1,5-dien-1-ylethanethioate has a molecular weight of 168.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-cyclohexa-1,5-dien-1-ylethanethioate is sourced from PubChem (CID 166895563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).