propanoyl 2-(benzenecarbonothioylsulfanyl)propanoate

C13H14O3S2 — CID 154983124

IUPACpropanoyl 2-(benzenecarbonothioylsulfanyl)propanoate
SMILESCCC(=O)OC(=O)C(C)SC(=S)c1ccccc1
InChIInChI=1S/C13H14O3S2/c1-3-11(14)16-12(15)9(2)18-13(17)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyKMSSRXUIPGGAQR-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.96
Rot. Bonds4

About propanoyl 2-(benzenecarbonothioylsulfanyl)propanoate

propanoyl 2-(benzenecarbonothioylsulfanyl)propanoate (PubChem CID 154983124) has the molecular formula C13H14O3S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is propanoyl 2-(benzenecarbonothioylsulfanyl)propanoate.

Molecular Properties

Compound Namepropanoyl 2-(benzenecarbonothioylsulfanyl)propanoate
PubChem CID154983124
Molecular FormulaC13H14O3S2
Molecular Weight282.39 g/mol
Exact Mass282.04
IUPAC Namepropanoyl 2-(benzenecarbonothioylsulfanyl)propanoate
SMILESCCC(=O)OC(=O)C(C)SC(=S)c1ccccc1
InChIInChI=1S/C13H14O3S2/c1-3-11(14)16-12(15)9(2)18-13(17)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyKMSSRXUIPGGAQR-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(benzenecarbonothioylsulfanyl)propanoate
CID 86274493
ethyl (2S)-2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
CID 97182260
bis(3-methylbutyl) 2-(benzenecarbonothioylsulfanyl)butanedioate
CID 58846464
S-(benzenecarbonothioyl) propanethioate
CID 155123934
[4-[2-(benzenecarbonothioylsulfanyl)propanoyloxymethyl]phenyl]methyl-dimethyl-nonan-2-ylphosphanium
CID 155415875
4-(benzenecarbonothioylsulfanyl)pentanoic acid
CID 150724433
ethyl 2-phenoxycarbothioylsulfanylpropanoate
CID 132530371
S-(benzenecarbonothioyl) ethanethioate
CID 12719718
propan-2-yl 2-benzoylsulfanylpropanoate
CID 71435819
1-phenylpropa-1,2-dienyl propanoate
CID 174457203
ethyl benzenecarbodithioate
CID 578579
ethyl 2-(anilinocarbamothioylsulfanyl)propanoate
CID 18736483

Frequently Asked Questions

What is the IUPAC name of propanoyl 2-(benzenecarbonothioylsulfanyl)propanoate?
The IUPAC name of propanoyl 2-(benzenecarbonothioylsulfanyl)propanoate (CID 154983124) is propanoyl 2-(benzenecarbonothioylsulfanyl)propanoate.
What is the SMILES notation for propanoyl 2-(benzenecarbonothioylsulfanyl)propanoate?
The canonical SMILES for propanoyl 2-(benzenecarbonothioylsulfanyl)propanoate is CCC(=O)OC(=O)C(C)SC(=S)c1ccccc1.
What is the InChIKey of propanoyl 2-(benzenecarbonothioylsulfanyl)propanoate?
The InChIKey is KMSSRXUIPGGAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S2/c1-3-11(14)16-12(15)9(2)18-13(17)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of propanoyl 2-(benzenecarbonothioylsulfanyl)propanoate?
propanoyl 2-(benzenecarbonothioylsulfanyl)propanoate has a molecular weight of 282.39 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl 2-(benzenecarbonothioylsulfanyl)propanoate is sourced from PubChem (CID 154983124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).