methyl 2-(3-thiabicyclo[4.1.0]heptan-7-yl)prop-2-enoate

C10H14O2S — CID 59824548

IUPACmethyl 2-(3-thiabicyclo[4.1.0]heptan-7-yl)prop-2-enoate
SMILESC=C(C(=O)OC)C1C2CCSCC21
InChIInChI=1S/C10H14O2S/c1-6(10(11)12-2)9-7-3-4-13-5-8(7)9/h7-9H,1,3-5H2,2H3
InChIKeyXURCXSYTTSKDAJ-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.71
Rot. Bonds2

About methyl 2-(3-thiabicyclo[4.1.0]heptan-7-yl)prop-2-enoate

methyl 2-(3-thiabicyclo[4.1.0]heptan-7-yl)prop-2-enoate (PubChem CID 59824548) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is methyl 2-(3-thiabicyclo[4.1.0]heptan-7-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(3-thiabicyclo[4.1.0]heptan-7-yl)prop-2-enoate
PubChem CID59824548
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Namemethyl 2-(3-thiabicyclo[4.1.0]heptan-7-yl)prop-2-enoate
SMILESC=C(C(=O)OC)C1C2CCSCC21
InChIInChI=1S/C10H14O2S/c1-6(10(11)12-2)9-7-3-4-13-5-8(7)9/h7-9H,1,3-5H2,2H3
InChIKeyXURCXSYTTSKDAJ-UHFFFAOYSA-N
XLogP1.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.71
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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Related Compounds

Ethyl 2-(3-thiabicyclo[4.1.0]heptan-7-yl)prop-2-enoate
CID 59702404
Ethyl 2-(oxan-4-yl)-2,3-dihydrothiophene-4-carboxylate
CID 70998067
Methyl 2-(thian-4-ylmethyl)prop-2-enoate
CID 117266885
Methyl 2-(thian-3-yl)prop-2-enoate
CID 117266898
Methyl 2-(thian-2-yl)prop-2-enoate
CID 117266922
Methyl 2-(thian-2-ylmethyl)prop-2-enoate
CID 117266946
Methyl 2-(thian-3-ylmethyl)prop-2-enoate
CID 117266960

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-thiabicyclo[4.1.0]heptan-7-yl)prop-2-enoate?
The IUPAC name of methyl 2-(3-thiabicyclo[4.1.0]heptan-7-yl)prop-2-enoate (CID 59824548) is methyl 2-(3-thiabicyclo[4.1.0]heptan-7-yl)prop-2-enoate.
What is the SMILES notation for methyl 2-(3-thiabicyclo[4.1.0]heptan-7-yl)prop-2-enoate?
The canonical SMILES for methyl 2-(3-thiabicyclo[4.1.0]heptan-7-yl)prop-2-enoate is C=C(C(=O)OC)C1C2CCSCC21.
What is the InChIKey of methyl 2-(3-thiabicyclo[4.1.0]heptan-7-yl)prop-2-enoate?
The InChIKey is XURCXSYTTSKDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-6(10(11)12-2)9-7-3-4-13-5-8(7)9/h7-9H,1,3-5H2,2H3.
What are the key properties of methyl 2-(3-thiabicyclo[4.1.0]heptan-7-yl)prop-2-enoate?
methyl 2-(3-thiabicyclo[4.1.0]heptan-7-yl)prop-2-enoate has a molecular weight of 198.29 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-thiabicyclo[4.1.0]heptan-7-yl)prop-2-enoate is sourced from PubChem (CID 59824548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).