2-methylprop-2-enyl 2-sulfanylbenzoate

C11H12O2S — CID 139918623

IUPAC2-methylprop-2-enyl 2-sulfanylbenzoate
SMILESC=C(C)COC(=O)c1ccccc1S
InChIInChI=1S/C11H12O2S/c1-8(2)7-13-11(12)9-5-3-4-6-10(9)14/h3-6,14H,1,7H2,2H3
InChIKeyAFCUUJWVEYEENG-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.71
Rot. Bonds3

About 2-methylprop-2-enyl 2-sulfanylbenzoate

2-methylprop-2-enyl 2-sulfanylbenzoate (PubChem CID 139918623) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-methylprop-2-enyl 2-sulfanylbenzoate.

Molecular Properties

Compound Name2-methylprop-2-enyl 2-sulfanylbenzoate
PubChem CID139918623
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name2-methylprop-2-enyl 2-sulfanylbenzoate
SMILESC=C(C)COC(=O)c1ccccc1S
InChIInChI=1S/C11H12O2S/c1-8(2)7-13-11(12)9-5-3-4-6-10(9)14/h3-6,14H,1,7H2,2H3
InChIKeyAFCUUJWVEYEENG-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-2-enyl naphthalene-1-carboxylate
CID 22594823
phenacyl 2-sulfanylbenzoate
CID 135032600
2-propoxyethyl 2-sulfanylbenzoate
CID 107018768
(2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid
CID 165348804
2-methylpentyl 2-sulfanylbenzoate
CID 107019144
2-methylprop-2-enyl 2,2-diphenylacetate
CID 135086240
2-cyclopropylethyl 2-sulfanylbenzoate
CID 106207984
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate
CID 71446016
fluoro 2-sulfanylbenzoate
CID 143951805
2-(3-methoxypropoxy)ethyl 2-sulfanylbenzoate
CID 107019127
2-methylprop-2-enyl hydrogen carbonate;toluene
CID 70618978
methyl 2-sulfanylbenzoate;sulfuryl dichloride
CID 87177187

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 2-sulfanylbenzoate?
The IUPAC name of 2-methylprop-2-enyl 2-sulfanylbenzoate (CID 139918623) is 2-methylprop-2-enyl 2-sulfanylbenzoate.
What is the SMILES notation for 2-methylprop-2-enyl 2-sulfanylbenzoate?
The canonical SMILES for 2-methylprop-2-enyl 2-sulfanylbenzoate is C=C(C)COC(=O)c1ccccc1S.
What is the InChIKey of 2-methylprop-2-enyl 2-sulfanylbenzoate?
The InChIKey is AFCUUJWVEYEENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-8(2)7-13-11(12)9-5-3-4-6-10(9)14/h3-6,14H,1,7H2,2H3.
What are the key properties of 2-methylprop-2-enyl 2-sulfanylbenzoate?
2-methylprop-2-enyl 2-sulfanylbenzoate has a molecular weight of 208.28 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 2-sulfanylbenzoate is sourced from PubChem (CID 139918623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).