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

C14H24OS — CID 10728777

IUPACS-butyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate
SMILESCCCCSC(=O)CC1=C(C)C(C)(C)CC1
InChIInChI=1S/C14H24OS/c1-5-6-9-16-13(15)10-12-7-8-14(3,4)11(12)2/h5-10H2,1-4H3
InChIKeyXVBQEQLWURYOJA-UHFFFAOYSA-N
MW240.41 g/mol
LogP4.57
Rot. Bonds5

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

S-butyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate (PubChem CID 10728777) has the molecular formula C14H24OS and a molecular weight of 240.41 g/mol. Its IUPAC name is S-butyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate.

Molecular Properties

Compound NameS-butyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate
PubChem CID10728777
Molecular FormulaC14H24OS
Molecular Weight240.41 g/mol
Exact Mass240.15
IUPAC NameS-butyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate
SMILESCCCCSC(=O)CC1=C(C)C(C)(C)CC1
InChIInChI=1S/C14H24OS/c1-5-6-9-16-13(15)10-12-7-8-14(3,4)11(12)2/h5-10H2,1-4H3
InChIKeyXVBQEQLWURYOJA-UHFFFAOYSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate?
The IUPAC name of S-butyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate (CID 10728777) is S-butyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate.
What is the SMILES notation for S-butyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate?
The canonical SMILES for S-butyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate is CCCCSC(=O)CC1=C(C)C(C)(C)CC1.
What is the InChIKey of S-butyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate?
The InChIKey is XVBQEQLWURYOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24OS/c1-5-6-9-16-13(15)10-12-7-8-14(3,4)11(12)2/h5-10H2,1-4H3.
What are the key properties of S-butyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate?
S-butyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate has a molecular weight of 240.41 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate is sourced from PubChem (CID 10728777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).