ethyl 2-(4-methylbenzenecarbothioyl)sulfanylacetate

C12H14O2S2 — CID 14742986

IUPACethyl 2-(4-methylbenzenecarbothioyl)sulfanylacetate
SMILESCCOC(=O)CSC(=S)c1ccc(C)cc1
InChIInChI=1S/C12H14O2S2/c1-3-14-11(13)8-16-12(15)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeyXCKFNVMTGRYSPI-UHFFFAOYSA-N
MW254.38 g/mol
LogP2.97
Rot. Bonds4

About ethyl 2-(4-methylbenzenecarbothioyl)sulfanylacetate

ethyl 2-(4-methylbenzenecarbothioyl)sulfanylacetate (PubChem CID 14742986) has the molecular formula C12H14O2S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is ethyl 2-(4-methylbenzenecarbothioyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(4-methylbenzenecarbothioyl)sulfanylacetate
PubChem CID14742986
Molecular FormulaC12H14O2S2
Molecular Weight254.38 g/mol
Exact Mass254.04
IUPAC Nameethyl 2-(4-methylbenzenecarbothioyl)sulfanylacetate
SMILESCCOC(=O)CSC(=S)c1ccc(C)cc1
InChIInChI=1S/C12H14O2S2/c1-3-14-11(13)8-16-12(15)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeyXCKFNVMTGRYSPI-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylbenzenecarbothioyl)sulfanylacetate?
The IUPAC name of ethyl 2-(4-methylbenzenecarbothioyl)sulfanylacetate (CID 14742986) is ethyl 2-(4-methylbenzenecarbothioyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(4-methylbenzenecarbothioyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(4-methylbenzenecarbothioyl)sulfanylacetate is CCOC(=O)CSC(=S)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylbenzenecarbothioyl)sulfanylacetate?
The InChIKey is XCKFNVMTGRYSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S2/c1-3-14-11(13)8-16-12(15)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(4-methylbenzenecarbothioyl)sulfanylacetate?
ethyl 2-(4-methylbenzenecarbothioyl)sulfanylacetate has a molecular weight of 254.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylbenzenecarbothioyl)sulfanylacetate is sourced from PubChem (CID 14742986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).