2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene

C10H10O2S — CID 88725230

IUPAC2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene
SMILESC=C(C)C(=O)O.c1ccc2c(c1)S2
InChIInChI=1S/C6H4S.C4H6O2/c1-2-4-6-5(3-1)7-6;1-3(2)4(5)6/h1-4H;1H2,2H3,(H,5,6)
InChIKeyJDFQCYPHIJCSLX-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.80
Rot. Bonds1

About 2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene

2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 88725230) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID88725230
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Name2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene
SMILESC=C(C)C(=O)O.c1ccc2c(c1)S2
InChIInChI=1S/C6H4S.C4H6O2/c1-2-4-6-5(3-1)7-6;1-3(2)4(5)6/h1-4H;1H2,2H3,(H,5,6)
InChIKeyJDFQCYPHIJCSLX-UHFFFAOYSA-N
XLogP2.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

biphenylene;2-methylprop-2-enoic acid
CID 174864090
2-methylprop-2-enoic acid;phenol;hydrofluoride
CID 174940878
bis(diphenylmethanone);2-methylprop-2-enoic acid
CID 175044660
benzene;methanol;bis(2-methylprop-2-enoic acid)
CID 175511919
tris(2-methylprop-2-enoic acid);zirconium
CID 175448767
2-methylprop-2-enoic acid;triphenylphosphane
CID 173320900
1-azulen-1-ylazulene;2-methylprop-2-enoic acid
CID 175754594
boric acid;2-methylprop-2-enoic acid;phenol
CID 175548516
acetic acid;thianthrene;thianthrene 5-oxide
CID 159806519
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
methanol;2-methylprop-2-enoic acid;propan-2-one
CID 174711674
buta-1,3-dienylbenzene;2-methylprop-2-enoic acid
CID 160671566

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of 2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene (CID 88725230) is 2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for 2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for 2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene is C=C(C)C(=O)O.c1ccc2c(c1)S2.
What is the InChIKey of 2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is JDFQCYPHIJCSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4S.C4H6O2/c1-2-4-6-5(3-1)7-6;1-3(2)4(5)6/h1-4H;1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene?
2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 194.25 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 88725230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).