S-ethyl 3-methylcyclopentene-1-carbothioate

C9H14OS — CID 135018790

IUPACS-ethyl 3-methylcyclopentene-1-carbothioate
SMILESCCSC(=O)C1=CC(C)CC1
InChIInChI=1S/C9H14OS/c1-3-11-9(10)8-5-4-7(2)6-8/h6-7H,3-5H2,1-2H3
InChIKeyASYNYPSYDIURQA-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.62
Rot. Bonds2

About S-ethyl 3-methylcyclopentene-1-carbothioate

S-ethyl 3-methylcyclopentene-1-carbothioate (PubChem CID 135018790) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is S-ethyl 3-methylcyclopentene-1-carbothioate.

Molecular Properties

Compound NameS-ethyl 3-methylcyclopentene-1-carbothioate
PubChem CID135018790
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC NameS-ethyl 3-methylcyclopentene-1-carbothioate
SMILESCCSC(=O)C1=CC(C)CC1
InChIInChI=1S/C9H14OS/c1-3-11-9(10)8-5-4-7(2)6-8/h6-7H,3-5H2,1-2H3
InChIKeyASYNYPSYDIURQA-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.62
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-ethyl 3-methylcyclopentene-1-carbothioate?
The IUPAC name of S-ethyl 3-methylcyclopentene-1-carbothioate (CID 135018790) is S-ethyl 3-methylcyclopentene-1-carbothioate.
What is the SMILES notation for S-ethyl 3-methylcyclopentene-1-carbothioate?
The canonical SMILES for S-ethyl 3-methylcyclopentene-1-carbothioate is CCSC(=O)C1=CC(C)CC1.
What is the InChIKey of S-ethyl 3-methylcyclopentene-1-carbothioate?
The InChIKey is ASYNYPSYDIURQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-3-11-9(10)8-5-4-7(2)6-8/h6-7H,3-5H2,1-2H3.
What are the key properties of S-ethyl 3-methylcyclopentene-1-carbothioate?
S-ethyl 3-methylcyclopentene-1-carbothioate has a molecular weight of 170.28 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-methylcyclopentene-1-carbothioate is sourced from PubChem (CID 135018790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).