methyl 2-(benzenecarbonothioylsulfanyl)propanoate

C11H12O2S2 — CID 86274493

IUPACmethyl 2-(benzenecarbonothioylsulfanyl)propanoate
SMILESCOC(=O)C(C)SC(=S)c1ccccc1
InChIInChI=1S/C11H12O2S2/c1-8(10(12)13-2)15-11(14)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyWPFPXUQEUXJYHU-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.66
Rot. Bonds3

About methyl 2-(benzenecarbonothioylsulfanyl)propanoate

methyl 2-(benzenecarbonothioylsulfanyl)propanoate (PubChem CID 86274493) has the molecular formula C11H12O2S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is methyl 2-(benzenecarbonothioylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(benzenecarbonothioylsulfanyl)propanoate
PubChem CID86274493
Molecular FormulaC11H12O2S2
Molecular Weight240.35 g/mol
Exact Mass240.03
IUPAC Namemethyl 2-(benzenecarbonothioylsulfanyl)propanoate
SMILESCOC(=O)C(C)SC(=S)c1ccccc1
InChIInChI=1S/C11H12O2S2/c1-8(10(12)13-2)15-11(14)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyWPFPXUQEUXJYHU-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

propanoyl 2-(benzenecarbonothioylsulfanyl)propanoate
CID 154983124
methyl 2-(1H-pyrrole-2-carbothioylsulfanyl)propanoate
CID 87338705
methyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate
CID 59378638
propan-2-yl 2-benzoylsulfanylpropanoate
CID 71435819
methyl (2S)-2-benzamidopropanoate
CID 6364617
ethyl (2S)-2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
CID 97182260
4-(benzenecarbonothioylsulfanyl)pentanoic acid
CID 150724433
bis(3-methylbutyl) 2-(benzenecarbonothioylsulfanyl)butanedioate
CID 58846464
methyl 2-(dimethylcarbamothioylsulfanyl)propanoate
CID 86253353
methyl 2-acetylsulfanylpropanoate
CID 72585617
hydrazine;O-methyl benzenecarbothioate
CID 157129425
[4-[2-(benzenecarbonothioylsulfanyl)propanoyloxymethyl]phenyl]methyl-dimethyl-nonan-2-ylphosphanium
CID 155415875

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenecarbonothioylsulfanyl)propanoate?
The IUPAC name of methyl 2-(benzenecarbonothioylsulfanyl)propanoate (CID 86274493) is methyl 2-(benzenecarbonothioylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-(benzenecarbonothioylsulfanyl)propanoate?
The canonical SMILES for methyl 2-(benzenecarbonothioylsulfanyl)propanoate is COC(=O)C(C)SC(=S)c1ccccc1.
What is the InChIKey of methyl 2-(benzenecarbonothioylsulfanyl)propanoate?
The InChIKey is WPFPXUQEUXJYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S2/c1-8(10(12)13-2)15-11(14)9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of methyl 2-(benzenecarbonothioylsulfanyl)propanoate?
methyl 2-(benzenecarbonothioylsulfanyl)propanoate has a molecular weight of 240.35 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenecarbonothioylsulfanyl)propanoate is sourced from PubChem (CID 86274493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).