tert-butyl 2-methyl-6-sulfanylbenzoate

C12H16O2S — CID 170757157

IUPACtert-butyl 2-methyl-6-sulfanylbenzoate
SMILESCc1cccc(S)c1C(=O)OC(C)(C)C
InChIInChI=1S/C12H16O2S/c1-8-6-5-7-9(15)10(8)11(13)14-12(2,3)4/h5-7,15H,1-4H3
InChIKeyCPAMPKHBQPDPSJ-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.24
Rot. Bonds1

About tert-butyl 2-methyl-6-sulfanylbenzoate

tert-butyl 2-methyl-6-sulfanylbenzoate (PubChem CID 170757157) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is tert-butyl 2-methyl-6-sulfanylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-6-sulfanylbenzoate
PubChem CID170757157
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Nametert-butyl 2-methyl-6-sulfanylbenzoate
SMILESCc1cccc(S)c1C(=O)OC(C)(C)C
InChIInChI=1S/C12H16O2S/c1-8-6-5-7-9(15)10(8)11(13)14-12(2,3)4/h5-7,15H,1-4H3
InChIKeyCPAMPKHBQPDPSJ-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-methoxy-6-methylbenzoate
CID 122173281
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69125479
1-(2-methyl-6-sulfanylphenyl)propan-1-one
CID 130776654
tert-butyl 3-chloro-2,6-dimethylbenzoate
CID 170757058
tert-butyl (2S)-2-[(2,6-dimethylbenzoyl)amino]propanoate
CID 103822375
tert-butyl 2,3,4,5,6-pentamethylbenzoate
CID 22996594
tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate
CID 79147155
tert-butyl 2-ethoxy-6-hydroxybenzoate
CID 155056489
tert-butyl 2-ethenyl-3-methylbenzoate
CID 172648999
2,6-dimethylbenzenecarbothioic S-acid
CID 91881639
2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate
CID 167315730
2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid
CID 140519484

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-6-sulfanylbenzoate?
The IUPAC name of tert-butyl 2-methyl-6-sulfanylbenzoate (CID 170757157) is tert-butyl 2-methyl-6-sulfanylbenzoate.
What is the SMILES notation for tert-butyl 2-methyl-6-sulfanylbenzoate?
The canonical SMILES for tert-butyl 2-methyl-6-sulfanylbenzoate is Cc1cccc(S)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-6-sulfanylbenzoate?
The InChIKey is CPAMPKHBQPDPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-8-6-5-7-9(15)10(8)11(13)14-12(2,3)4/h5-7,15H,1-4H3.
What are the key properties of tert-butyl 2-methyl-6-sulfanylbenzoate?
tert-butyl 2-methyl-6-sulfanylbenzoate has a molecular weight of 224.32 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-6-sulfanylbenzoate is sourced from PubChem (CID 170757157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).