S-[(E)-but-2-enyl] cyclohexa-1,3-diene-1-carbothioate

C11H14OS — CID 15369277

IUPACS-[(E)-but-2-enyl] cyclohexa-1,3-diene-1-carbothioate
SMILESC/C=C/CSC(=O)C1=CC=CCC1
InChIInChI=1S/C11H14OS/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h2-5,7H,6,8-9H2,1H3/b3-2+
InChIKeyIUFYLBWGFJNHLF-NSCUHMNNSA-N
MW194.30 g/mol
LogP3.10
Rot. Bonds3

About S-[(E)-but-2-enyl] cyclohexa-1,3-diene-1-carbothioate

S-[(E)-but-2-enyl] cyclohexa-1,3-diene-1-carbothioate (PubChem CID 15369277) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is S-[(E)-but-2-enyl] cyclohexa-1,3-diene-1-carbothioate.

Molecular Properties

Compound NameS-[(E)-but-2-enyl] cyclohexa-1,3-diene-1-carbothioate
PubChem CID15369277
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC NameS-[(E)-but-2-enyl] cyclohexa-1,3-diene-1-carbothioate
SMILESC/C=C/CSC(=O)C1=CC=CCC1
InChIInChI=1S/C11H14OS/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h2-5,7H,6,8-9H2,1H3/b3-2+
InChIKeyIUFYLBWGFJNHLF-NSCUHMNNSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexa-1,3-dien-1-ylethanone;N-methylmethanamine
CID 143915057
1-buta-1,3-dien-2-ylcyclohexa-1,3-diene;ethane;prop-1-ene
CID 143157763
cyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride
CID 67301539
carbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron
CID 11043549
amino cyclohexa-1,3-diene-1-carboxylate
CID 163575650
4-cyclohexa-1,3-dien-1-ylsulfanylbutan-2-one
CID 167167872
1-buta-1,3-dien-2-ylcyclohexa-1,3-diene;ethene;methane
CID 156747017
2-(cyclohexa-1,3-diene-1-carbonyloxy)propyl-triethylazanium
CID 166995232
1-cyclohexa-1,3-dien-1-yl-N-methylethanimine
CID 59809510
1-cyclopenta-1,3-dien-1-yl-2-methylsulfanylethanone
CID 15514432
S-[(E)-but-2-enyl] N-(dimethylamino)-N-methylcarbamothioate
CID 100940466
1-but-2-enylcycloocta-1,3-diene;ruthenium
CID 173229363

Frequently Asked Questions

What is the IUPAC name of S-[(E)-but-2-enyl] cyclohexa-1,3-diene-1-carbothioate?
The IUPAC name of S-[(E)-but-2-enyl] cyclohexa-1,3-diene-1-carbothioate (CID 15369277) is S-[(E)-but-2-enyl] cyclohexa-1,3-diene-1-carbothioate.
What is the SMILES notation for S-[(E)-but-2-enyl] cyclohexa-1,3-diene-1-carbothioate?
The canonical SMILES for S-[(E)-but-2-enyl] cyclohexa-1,3-diene-1-carbothioate is C/C=C/CSC(=O)C1=CC=CCC1.
What is the InChIKey of S-[(E)-but-2-enyl] cyclohexa-1,3-diene-1-carbothioate?
The InChIKey is IUFYLBWGFJNHLF-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H14OS/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h2-5,7H,6,8-9H2,1H3/b3-2+.
What are the key properties of S-[(E)-but-2-enyl] cyclohexa-1,3-diene-1-carbothioate?
S-[(E)-but-2-enyl] cyclohexa-1,3-diene-1-carbothioate has a molecular weight of 194.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-but-2-enyl] cyclohexa-1,3-diene-1-carbothioate is sourced from PubChem (CID 15369277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).