benzenecarbothioic S-acid;methyl 2-(benzenecarbonothioyloxy)-2-methylpropanoate

C19H20O4S2 — CID 87518961

IUPACbenzenecarbothioic S-acid;methyl 2-(benzenecarbonothioyloxy)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)OC(=S)c1ccccc1.O=C(S)c1ccccc1
InChIInChI=1S/C12H14O3S.C7H6OS/c1-12(2,11(13)14-3)15-10(16)9-7-5-4-6-8-9;8-7(9)6-4-2-1-3-5-6/h4-8H,1-3H3;1-5H,(H,8,9)
InChIKeyIYCLSTTUFKMYIT-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.09
Rot. Bonds4

About benzenecarbothioic S-acid;methyl 2-(benzenecarbonothioyloxy)-2-methylpropanoate

benzenecarbothioic S-acid;methyl 2-(benzenecarbonothioyloxy)-2-methylpropanoate (PubChem CID 87518961) has the molecular formula C19H20O4S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is benzenecarbothioic S-acid;methyl 2-(benzenecarbonothioyloxy)-2-methylpropanoate.

Molecular Properties

Compound Namebenzenecarbothioic S-acid;methyl 2-(benzenecarbonothioyloxy)-2-methylpropanoate
PubChem CID87518961
Molecular FormulaC19H20O4S2
Molecular Weight376.50 g/mol
Exact Mass376.08
IUPAC Namebenzenecarbothioic S-acid;methyl 2-(benzenecarbonothioyloxy)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)OC(=S)c1ccccc1.O=C(S)c1ccccc1
InChIInChI=1S/C12H14O3S.C7H6OS/c1-12(2,11(13)14-3)15-10(16)9-7-5-4-6-8-9;8-7(9)6-4-2-1-3-5-6/h4-8H,1-3H3;1-5H,(H,8,9)
InChIKeyIYCLSTTUFKMYIT-UHFFFAOYSA-N
XLogP4.09
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

O-tert-butyl benzenecarbothioate
CID 56986939
methyl 2-benzamido-2-sulfanylpropanoate
CID 53440930
CID 87087528
CID 87087528
methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate
CID 101241068
methyl (2S)-2-benzamido-2-methylpentanoate
CID 141268711
hydrazine;O-methyl benzenecarbothioate
CID 157129425
benzenecarbothioic S-acid;O-cyano benzenecarbothioate;propane
CID 175153529
bis(benzenecarbothioic S-acid);methyl 2-phenylacetate
CID 87890916
methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate
CID 10081832
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
methyl 2-hydroxy-2-methyl-4-phenylpent-4-enoate
CID 102353733
methyl (2S)-2-benzamido-3-hydroxy-2-methylpropanoate
CID 102152083

Frequently Asked Questions

What is the IUPAC name of benzenecarbothioic S-acid;methyl 2-(benzenecarbonothioyloxy)-2-methylpropanoate?
The IUPAC name of benzenecarbothioic S-acid;methyl 2-(benzenecarbonothioyloxy)-2-methylpropanoate (CID 87518961) is benzenecarbothioic S-acid;methyl 2-(benzenecarbonothioyloxy)-2-methylpropanoate.
What is the SMILES notation for benzenecarbothioic S-acid;methyl 2-(benzenecarbonothioyloxy)-2-methylpropanoate?
The canonical SMILES for benzenecarbothioic S-acid;methyl 2-(benzenecarbonothioyloxy)-2-methylpropanoate is COC(=O)C(C)(C)OC(=S)c1ccccc1.O=C(S)c1ccccc1.
What is the InChIKey of benzenecarbothioic S-acid;methyl 2-(benzenecarbonothioyloxy)-2-methylpropanoate?
The InChIKey is IYCLSTTUFKMYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S.C7H6OS/c1-12(2,11(13)14-3)15-10(16)9-7-5-4-6-8-9;8-7(9)6-4-2-1-3-5-6/h4-8H,1-3H3;1-5H,(H,8,9).
What are the key properties of benzenecarbothioic S-acid;methyl 2-(benzenecarbonothioyloxy)-2-methylpropanoate?
benzenecarbothioic S-acid;methyl 2-(benzenecarbonothioyloxy)-2-methylpropanoate has a molecular weight of 376.50 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarbothioic S-acid;methyl 2-(benzenecarbonothioyloxy)-2-methylpropanoate is sourced from PubChem (CID 87518961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).