methyl 2-(3-cyano-3-sulfanyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate

C11H13NO2S — CID 89021472

IUPACmethyl 2-(3-cyano-3-sulfanyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate
SMILESC=C(C(=O)OC)C12CC1CC(S)(C#N)C2
InChIInChI=1S/C11H13NO2S/c1-7(9(13)14-2)11-4-8(11)3-10(15,5-11)6-12/h8,15H,1,3-5H2,2H3
InChIKeyKXMIJOPGSHNKME-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.71
Rot. Bonds2

About methyl 2-(3-cyano-3-sulfanyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate

methyl 2-(3-cyano-3-sulfanyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate (PubChem CID 89021472) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is methyl 2-(3-cyano-3-sulfanyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-3-sulfanyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate
PubChem CID89021472
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Namemethyl 2-(3-cyano-3-sulfanyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate
SMILESC=C(C(=O)OC)C12CC1CC(S)(C#N)C2
InChIInChI=1S/C11H13NO2S/c1-7(9(13)14-2)11-4-8(11)3-10(15,5-11)6-12/h8,15H,1,3-5H2,2H3
InChIKeyKXMIJOPGSHNKME-UHFFFAOYSA-N
XLogP1.71
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-3-sulfanyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate?
The IUPAC name of methyl 2-(3-cyano-3-sulfanyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate (CID 89021472) is methyl 2-(3-cyano-3-sulfanyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate.
What is the SMILES notation for methyl 2-(3-cyano-3-sulfanyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate?
The canonical SMILES for methyl 2-(3-cyano-3-sulfanyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate is C=C(C(=O)OC)C12CC1CC(S)(C#N)C2.
What is the InChIKey of methyl 2-(3-cyano-3-sulfanyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate?
The InChIKey is KXMIJOPGSHNKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-7(9(13)14-2)11-4-8(11)3-10(15,5-11)6-12/h8,15H,1,3-5H2,2H3.
What are the key properties of methyl 2-(3-cyano-3-sulfanyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate?
methyl 2-(3-cyano-3-sulfanyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate has a molecular weight of 223.30 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-3-sulfanyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate is sourced from PubChem (CID 89021472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).