tert-butyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate

C10H15NO2S2 — CID 53253389

IUPACtert-butyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
SMILESCSC(SC)=C(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C10H15NO2S2/c1-10(2,3)13-8(12)7(6-11)9(14-4)15-5/h1-5H3
InChIKeyRFWCIZJOACFTKA-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.79
Rot. Bonds3

About tert-butyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate

tert-butyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate (PubChem CID 53253389) has the molecular formula C10H15NO2S2 and a molecular weight of 245.37 g/mol. Its IUPAC name is tert-butyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
PubChem CID53253389
Molecular FormulaC10H15NO2S2
Molecular Weight245.37 g/mol
Exact Mass245.05
IUPAC Nametert-butyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
SMILESCSC(SC)=C(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C10H15NO2S2/c1-10(2,3)13-8(12)7(6-11)9(14-4)15-5/h1-5H3
InChIKeyRFWCIZJOACFTKA-UHFFFAOYSA-N
XLogP2.79
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate?
The IUPAC name of tert-butyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate (CID 53253389) is tert-butyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate.
What is the SMILES notation for tert-butyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate?
The canonical SMILES for tert-butyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate is CSC(SC)=C(C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate?
The InChIKey is RFWCIZJOACFTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S2/c1-10(2,3)13-8(12)7(6-11)9(14-4)15-5/h1-5H3.
What are the key properties of tert-butyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate?
tert-butyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate has a molecular weight of 245.37 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate is sourced from PubChem (CID 53253389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).