tert-butylsulfanylmethyl 2-methylprop-2-enoate

C9H16O2S — CID 58422203

IUPACtert-butylsulfanylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCSC(C)(C)C
InChIInChI=1S/C9H16O2S/c1-7(2)8(10)11-6-12-9(3,4)5/h1,6H2,2-5H3
InChIKeyVHMZFIHLNTUSNO-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.59
Rot. Bonds3

About tert-butylsulfanylmethyl 2-methylprop-2-enoate

tert-butylsulfanylmethyl 2-methylprop-2-enoate (PubChem CID 58422203) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is tert-butylsulfanylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nametert-butylsulfanylmethyl 2-methylprop-2-enoate
PubChem CID58422203
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Nametert-butylsulfanylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCSC(C)(C)C
InChIInChI=1S/C9H16O2S/c1-7(2)8(10)11-6-12-9(3,4)5/h1,6H2,2-5H3
InChIKeyVHMZFIHLNTUSNO-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.59
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-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-tert-butylsulfanyl-2-methylpropanoate
CID 155346560
ethyl 2-methylprop-2-enoate
CID 130475774
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
hydroxymethyl 2-methylprop-2-enoate
CID 159274421
2,2,2-trihydroxyethyl 2-methylprop-2-enoate
CID 87642108
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropan-2-ol
CID 161086625
[3-hydroxy-3-methyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 122518361
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2-methylprop-2-enoate;methane
CID 159235789
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
azane;hydroxymethyl 2-methylprop-2-enoate
CID 172791973

Frequently Asked Questions

What is the IUPAC name of tert-butylsulfanylmethyl 2-methylprop-2-enoate?
The IUPAC name of tert-butylsulfanylmethyl 2-methylprop-2-enoate (CID 58422203) is tert-butylsulfanylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for tert-butylsulfanylmethyl 2-methylprop-2-enoate?
The canonical SMILES for tert-butylsulfanylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCSC(C)(C)C.
What is the InChIKey of tert-butylsulfanylmethyl 2-methylprop-2-enoate?
The InChIKey is VHMZFIHLNTUSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-7(2)8(10)11-6-12-9(3,4)5/h1,6H2,2-5H3.
What are the key properties of tert-butylsulfanylmethyl 2-methylprop-2-enoate?
tert-butylsulfanylmethyl 2-methylprop-2-enoate has a molecular weight of 188.29 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylsulfanylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 58422203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).