ethyl 2-(tert-butylsulfanylmethyl)prop-2-enoate

C10H18O2S — CID 13275959

IUPACethyl 2-(tert-butylsulfanylmethyl)prop-2-enoate
SMILESC=C(CSC(C)(C)C)C(=O)OCC
InChIInChI=1S/C10H18O2S/c1-6-12-9(11)8(2)7-13-10(3,4)5/h2,6-7H2,1,3-5H3
InChIKeyPPODVRCBFOIRNZ-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.64
Rot. Bonds4

About ethyl 2-(tert-butylsulfanylmethyl)prop-2-enoate

ethyl 2-(tert-butylsulfanylmethyl)prop-2-enoate (PubChem CID 13275959) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is ethyl 2-(tert-butylsulfanylmethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(tert-butylsulfanylmethyl)prop-2-enoate
PubChem CID13275959
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Nameethyl 2-(tert-butylsulfanylmethyl)prop-2-enoate
SMILESC=C(CSC(C)(C)C)C(=O)OCC
InChIInChI=1S/C10H18O2S/c1-6-12-9(11)8(2)7-13-10(3,4)5/h2,6-7H2,1,3-5H3
InChIKeyPPODVRCBFOIRNZ-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.64
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 ethyl 2-(tert-butylsulfanylmethyl)prop-2-enoate?
The IUPAC name of ethyl 2-(tert-butylsulfanylmethyl)prop-2-enoate (CID 13275959) is ethyl 2-(tert-butylsulfanylmethyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(tert-butylsulfanylmethyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(tert-butylsulfanylmethyl)prop-2-enoate is C=C(CSC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-(tert-butylsulfanylmethyl)prop-2-enoate?
The InChIKey is PPODVRCBFOIRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-6-12-9(11)8(2)7-13-10(3,4)5/h2,6-7H2,1,3-5H3.
What are the key properties of ethyl 2-(tert-butylsulfanylmethyl)prop-2-enoate?
ethyl 2-(tert-butylsulfanylmethyl)prop-2-enoate has a molecular weight of 202.32 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(tert-butylsulfanylmethyl)prop-2-enoate is sourced from PubChem (CID 13275959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).