O-(thiiran-2-ylmethyl) 2-methylprop-2-enethioate

C7H10OS2 — CID 140551275

IUPACO-(thiiran-2-ylmethyl) 2-methylprop-2-enethioate
SMILESC=C(C)C(=S)OCC1CS1
InChIInChI=1S/C7H10OS2/c1-5(2)7(9)8-3-6-4-10-6/h6H,1,3-4H2,2H3
InChIKeyHWOMCYRICKYKAG-UHFFFAOYSA-N
MW174.29 g/mol
LogP2.02
Rot. Bonds3

About O-(thiiran-2-ylmethyl) 2-methylprop-2-enethioate

O-(thiiran-2-ylmethyl) 2-methylprop-2-enethioate (PubChem CID 140551275) has the molecular formula C7H10OS2 and a molecular weight of 174.29 g/mol. Its IUPAC name is O-(thiiran-2-ylmethyl) 2-methylprop-2-enethioate.

Molecular Properties

Compound NameO-(thiiran-2-ylmethyl) 2-methylprop-2-enethioate
PubChem CID140551275
Molecular FormulaC7H10OS2
Molecular Weight174.29 g/mol
Exact Mass174.02
IUPAC NameO-(thiiran-2-ylmethyl) 2-methylprop-2-enethioate
SMILESC=C(C)C(=S)OCC1CS1
InChIInChI=1S/C7H10OS2/c1-5(2)7(9)8-3-6-4-10-6/h6H,1,3-4H2,2H3
InChIKeyHWOMCYRICKYKAG-UHFFFAOYSA-N
XLogP2.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-(thiiran-2-ylmethyl) 2-methylprop-2-enethioate?
The IUPAC name of O-(thiiran-2-ylmethyl) 2-methylprop-2-enethioate (CID 140551275) is O-(thiiran-2-ylmethyl) 2-methylprop-2-enethioate.
What is the SMILES notation for O-(thiiran-2-ylmethyl) 2-methylprop-2-enethioate?
The canonical SMILES for O-(thiiran-2-ylmethyl) 2-methylprop-2-enethioate is C=C(C)C(=S)OCC1CS1.
What is the InChIKey of O-(thiiran-2-ylmethyl) 2-methylprop-2-enethioate?
The InChIKey is HWOMCYRICKYKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10OS2/c1-5(2)7(9)8-3-6-4-10-6/h6H,1,3-4H2,2H3.
What are the key properties of O-(thiiran-2-ylmethyl) 2-methylprop-2-enethioate?
O-(thiiran-2-ylmethyl) 2-methylprop-2-enethioate has a molecular weight of 174.29 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(thiiran-2-ylmethyl) 2-methylprop-2-enethioate is sourced from PubChem (CID 140551275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).