ethyl 2-(4-chlorobenzenecarbothioyl)sulfanyl-2-methylpropanoate

C13H15ClO2S2 — CID 122588359

IUPACethyl 2-(4-chlorobenzenecarbothioyl)sulfanyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SC(=S)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO2S2/c1-4-16-12(15)13(2,3)18-11(17)9-5-7-10(14)8-6-9/h5-8H,4H2,1-3H3
InChIKeyAYPZDBHLJBXVRM-UHFFFAOYSA-N
MW302.85 g/mol
LogP4.09
Rot. Bonds4

About ethyl 2-(4-chlorobenzenecarbothioyl)sulfanyl-2-methylpropanoate

ethyl 2-(4-chlorobenzenecarbothioyl)sulfanyl-2-methylpropanoate (PubChem CID 122588359) has the molecular formula C13H15ClO2S2 and a molecular weight of 302.85 g/mol. Its IUPAC name is ethyl 2-(4-chlorobenzenecarbothioyl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-chlorobenzenecarbothioyl)sulfanyl-2-methylpropanoate
PubChem CID122588359
Molecular FormulaC13H15ClO2S2
Molecular Weight302.85 g/mol
Exact Mass302.02
IUPAC Nameethyl 2-(4-chlorobenzenecarbothioyl)sulfanyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SC(=S)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO2S2/c1-4-16-12(15)13(2,3)18-11(17)9-5-7-10(14)8-6-9/h5-8H,4H2,1-3H3
InChIKeyAYPZDBHLJBXVRM-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-2-(4-propylbenzenecarbothioyl)sulfanylpropanoate
CID 122588545
ethyl 2-[2-(2,4-dichlorophenyl)acetyl]sulfanyl-2-methylpropanoate
CID 142636857
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
fluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate
CID 144720077
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-(4-chloroanilino)-2-methylpentanoate
CID 54890839
ethyl 2-(5-chlorothiophen-2-yl)sulfanyl-2-methylpropanoate
CID 11715914
ethyl 2-amino-2-(4-chlorobenzenecarbothioyl)iminoacetate
CID 143009591
ethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate
CID 116853899
triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate
CID 11559746

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorobenzenecarbothioyl)sulfanyl-2-methylpropanoate?
The IUPAC name of ethyl 2-(4-chlorobenzenecarbothioyl)sulfanyl-2-methylpropanoate (CID 122588359) is ethyl 2-(4-chlorobenzenecarbothioyl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(4-chlorobenzenecarbothioyl)sulfanyl-2-methylpropanoate?
The canonical SMILES for ethyl 2-(4-chlorobenzenecarbothioyl)sulfanyl-2-methylpropanoate is CCOC(=O)C(C)(C)SC(=S)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-(4-chlorobenzenecarbothioyl)sulfanyl-2-methylpropanoate?
The InChIKey is AYPZDBHLJBXVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2S2/c1-4-16-12(15)13(2,3)18-11(17)9-5-7-10(14)8-6-9/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-chlorobenzenecarbothioyl)sulfanyl-2-methylpropanoate?
ethyl 2-(4-chlorobenzenecarbothioyl)sulfanyl-2-methylpropanoate has a molecular weight of 302.85 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorobenzenecarbothioyl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 122588359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).