S-tert-butyl 2-ethenylcyclopropane-1-carbothioate

C10H16OS — CID 11030499

IUPACS-tert-butyl 2-ethenylcyclopropane-1-carbothioate
SMILESC=CC1CC1C(=O)SC(C)(C)C
InChIInChI=1S/C10H16OS/c1-5-7-6-8(7)9(11)12-10(2,3)4/h5,7-8H,1,6H2,2-4H3
InChIKeyXNGYIRUIAKSOCH-UHFFFAOYSA-N
MW184.30 g/mol
LogP2.87
Rot. Bonds2

About S-tert-butyl 2-ethenylcyclopropane-1-carbothioate

S-tert-butyl 2-ethenylcyclopropane-1-carbothioate (PubChem CID 11030499) has the molecular formula C10H16OS and a molecular weight of 184.30 g/mol. Its IUPAC name is S-tert-butyl 2-ethenylcyclopropane-1-carbothioate.

Molecular Properties

Compound NameS-tert-butyl 2-ethenylcyclopropane-1-carbothioate
PubChem CID11030499
Molecular FormulaC10H16OS
Molecular Weight184.30 g/mol
Exact Mass184.09
IUPAC NameS-tert-butyl 2-ethenylcyclopropane-1-carbothioate
SMILESC=CC1CC1C(=O)SC(C)(C)C
InChIInChI=1S/C10H16OS/c1-5-7-6-8(7)9(11)12-10(2,3)4/h5,7-8H,1,6H2,2-4H3
InChIKeyXNGYIRUIAKSOCH-UHFFFAOYSA-N
XLogP2.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 52.87
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-tert-butyl 2-ethenylcyclopropane-1-carbothioate?
The IUPAC name of S-tert-butyl 2-ethenylcyclopropane-1-carbothioate (CID 11030499) is S-tert-butyl 2-ethenylcyclopropane-1-carbothioate.
What is the SMILES notation for S-tert-butyl 2-ethenylcyclopropane-1-carbothioate?
The canonical SMILES for S-tert-butyl 2-ethenylcyclopropane-1-carbothioate is C=CC1CC1C(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl 2-ethenylcyclopropane-1-carbothioate?
The InChIKey is XNGYIRUIAKSOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS/c1-5-7-6-8(7)9(11)12-10(2,3)4/h5,7-8H,1,6H2,2-4H3.
What are the key properties of S-tert-butyl 2-ethenylcyclopropane-1-carbothioate?
S-tert-butyl 2-ethenylcyclopropane-1-carbothioate has a molecular weight of 184.30 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 2-ethenylcyclopropane-1-carbothioate is sourced from PubChem (CID 11030499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).