S-propyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate

C13H22OS — CID 10537257

IUPACS-propyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate
SMILESCCCSC(=O)CC1=C(C)C(C)(C)CC1
InChIInChI=1S/C13H22OS/c1-5-8-15-12(14)9-11-6-7-13(3,4)10(11)2/h5-9H2,1-4H3
InChIKeyGNYJWJJLXHWNNG-UHFFFAOYSA-N
MW226.38 g/mol
LogP4.18
Rot. Bonds4

About S-propyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate

S-propyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate (PubChem CID 10537257) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is S-propyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate.

Molecular Properties

Compound NameS-propyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate
PubChem CID10537257
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC NameS-propyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate
SMILESCCCSC(=O)CC1=C(C)C(C)(C)CC1
InChIInChI=1S/C13H22OS/c1-5-8-15-12(14)9-11-6-7-13(3,4)10(11)2/h5-9H2,1-4H3
InChIKeyGNYJWJJLXHWNNG-UHFFFAOYSA-N
XLogP4.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of S-propyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate?
The IUPAC name of S-propyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate (CID 10537257) is S-propyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate.
What is the SMILES notation for S-propyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate?
The canonical SMILES for S-propyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate is CCCSC(=O)CC1=C(C)C(C)(C)CC1.
What is the InChIKey of S-propyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate?
The InChIKey is GNYJWJJLXHWNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-5-8-15-12(14)9-11-6-7-13(3,4)10(11)2/h5-9H2,1-4H3.
What are the key properties of S-propyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate?
S-propyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate has a molecular weight of 226.38 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate is sourced from PubChem (CID 10537257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).