tert-butylsulfanylmethyl prop-2-enoate

C8H14O2S — CID 58422136

IUPACtert-butylsulfanylmethyl prop-2-enoate
SMILESC=CC(=O)OCSC(C)(C)C
InChIInChI=1S/C8H14O2S/c1-5-7(9)10-6-11-8(2,3)4/h5H,1,6H2,2-4H3
InChIKeyAFIPUWUCUKXREE-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.20
Rot. Bonds3

About tert-butylsulfanylmethyl prop-2-enoate

tert-butylsulfanylmethyl prop-2-enoate (PubChem CID 58422136) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is tert-butylsulfanylmethyl prop-2-enoate.

Molecular Properties

Compound Nametert-butylsulfanylmethyl prop-2-enoate
PubChem CID58422136
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Nametert-butylsulfanylmethyl prop-2-enoate
SMILESC=CC(=O)OCSC(C)(C)C
InChIInChI=1S/C8H14O2S/c1-5-7(9)10-6-11-8(2,3)4/h5H,1,6H2,2-4H3
InChIKeyAFIPUWUCUKXREE-UHFFFAOYSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
tert-butylsulfanylmethyl 2-methylprop-2-enoate
CID 58422203
diethyl-methyl-(2-methyl-1-prop-2-enoyloxypropan-2-yl)azanium
CID 156790116
2-(dimethylamino)ethylsulfanylmethyl prop-2-enoate
CID 141217441
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
buta-1,3-diene;prop-2-enyl prop-2-enoate
CID 87253709
ethyl prop-2-enoate;hydrochloride
CID 87359594
ethyl prop-2-enoate;hydroiodide
CID 159738872
2-(2-methyl-2-prop-2-enoyloxypropanoyl)oxyethyl 2-methyl-2-prop-2-enoyloxypropanoate
CID 141069270
(2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate
CID 174578379
3,3-difluorobutyl prop-2-enoate
CID 139844098

Frequently Asked Questions

What is the IUPAC name of tert-butylsulfanylmethyl prop-2-enoate?
The IUPAC name of tert-butylsulfanylmethyl prop-2-enoate (CID 58422136) is tert-butylsulfanylmethyl prop-2-enoate.
What is the SMILES notation for tert-butylsulfanylmethyl prop-2-enoate?
The canonical SMILES for tert-butylsulfanylmethyl prop-2-enoate is C=CC(=O)OCSC(C)(C)C.
What is the InChIKey of tert-butylsulfanylmethyl prop-2-enoate?
The InChIKey is AFIPUWUCUKXREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-5-7(9)10-6-11-8(2,3)4/h5H,1,6H2,2-4H3.
What are the key properties of tert-butylsulfanylmethyl prop-2-enoate?
tert-butylsulfanylmethyl prop-2-enoate has a molecular weight of 174.26 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylsulfanylmethyl prop-2-enoate is sourced from PubChem (CID 58422136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).