methyl 2-(thian-3-yl)prop-2-enoate

C9H14O2S — CID 117266898

IUPACmethyl 2-(thian-3-yl)prop-2-enoate
SMILESC=C(C(=O)OC)C1CCCSC1
InChIInChI=1S/C9H14O2S/c1-7(9(10)11-2)8-4-3-5-12-6-8/h8H,1,3-6H2,2H3
InChIKeyYCYXJJAZXJOFOI-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.86
Rot. Bonds2

About methyl 2-(thian-3-yl)prop-2-enoate

methyl 2-(thian-3-yl)prop-2-enoate (PubChem CID 117266898) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is methyl 2-(thian-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(thian-3-yl)prop-2-enoate
PubChem CID117266898
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Namemethyl 2-(thian-3-yl)prop-2-enoate
SMILESC=C(C(=O)OC)C1CCCSC1
InChIInChI=1S/C9H14O2S/c1-7(9(10)11-2)8-4-3-5-12-6-8/h8H,1,3-6H2,2H3
InChIKeyYCYXJJAZXJOFOI-UHFFFAOYSA-N
XLogP1.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(thian-3-yl)prop-2-enoate?
The IUPAC name of methyl 2-(thian-3-yl)prop-2-enoate (CID 117266898) is methyl 2-(thian-3-yl)prop-2-enoate.
What is the SMILES notation for methyl 2-(thian-3-yl)prop-2-enoate?
The canonical SMILES for methyl 2-(thian-3-yl)prop-2-enoate is C=C(C(=O)OC)C1CCCSC1.
What is the InChIKey of methyl 2-(thian-3-yl)prop-2-enoate?
The InChIKey is YCYXJJAZXJOFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-7(9(10)11-2)8-4-3-5-12-6-8/h8H,1,3-6H2,2H3.
What are the key properties of methyl 2-(thian-3-yl)prop-2-enoate?
methyl 2-(thian-3-yl)prop-2-enoate has a molecular weight of 186.28 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(thian-3-yl)prop-2-enoate is sourced from PubChem (CID 117266898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).