S-tert-butyl cyclopentene-1-carbothioate

C10H16OS — CID 100943671

IUPACS-tert-butyl cyclopentene-1-carbothioate
SMILESCC(C)(C)SC(=O)C1=CCCC1
InChIInChI=1S/C10H16OS/c1-10(2,3)12-9(11)8-6-4-5-7-8/h6H,4-5,7H2,1-3H3
InChIKeySHCGDWFXLVAQOY-UHFFFAOYSA-N
MW184.30 g/mol
LogP3.15
Rot. Bonds1

About S-tert-butyl cyclopentene-1-carbothioate

S-tert-butyl cyclopentene-1-carbothioate (PubChem CID 100943671) has the molecular formula C10H16OS and a molecular weight of 184.30 g/mol. Its IUPAC name is S-tert-butyl cyclopentene-1-carbothioate.

Molecular Properties

Compound NameS-tert-butyl cyclopentene-1-carbothioate
PubChem CID100943671
Molecular FormulaC10H16OS
Molecular Weight184.30 g/mol
Exact Mass184.09
IUPAC NameS-tert-butyl cyclopentene-1-carbothioate
SMILESCC(C)(C)SC(=O)C1=CCCC1
InChIInChI=1S/C10H16OS/c1-10(2,3)12-9(11)8-6-4-5-7-8/h6H,4-5,7H2,1-3H3
InChIKeySHCGDWFXLVAQOY-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 53.15
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-tert-butyl cyclopentene-1-carbothioate?
The IUPAC name of S-tert-butyl cyclopentene-1-carbothioate (CID 100943671) is S-tert-butyl cyclopentene-1-carbothioate.
What is the SMILES notation for S-tert-butyl cyclopentene-1-carbothioate?
The canonical SMILES for S-tert-butyl cyclopentene-1-carbothioate is CC(C)(C)SC(=O)C1=CCCC1.
What is the InChIKey of S-tert-butyl cyclopentene-1-carbothioate?
The InChIKey is SHCGDWFXLVAQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS/c1-10(2,3)12-9(11)8-6-4-5-7-8/h6H,4-5,7H2,1-3H3.
What are the key properties of S-tert-butyl cyclopentene-1-carbothioate?
S-tert-butyl cyclopentene-1-carbothioate has a molecular weight of 184.30 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl cyclopentene-1-carbothioate is sourced from PubChem (CID 100943671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).