ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate

C12H14O2S3 — CID 102322728

IUPACethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate
SMILESCCOC(=O)C(SC(=S)SC)c1ccccc1
InChIInChI=1S/C12H14O2S3/c1-3-14-11(13)10(17-12(15)16-2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3
InChIKeyZEPIWCFFHKGORR-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.67
Rot. Bonds4

About ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate

ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate (PubChem CID 102322728) has the molecular formula C12H14O2S3 and a molecular weight of 286.44 g/mol. Its IUPAC name is ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate
PubChem CID102322728
Molecular FormulaC12H14O2S3
Molecular Weight286.44 g/mol
Exact Mass286.02
IUPAC Nameethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate
SMILESCCOC(=O)C(SC(=S)SC)c1ccccc1
InChIInChI=1S/C12H14O2S3/c1-3-14-11(13)10(17-12(15)16-2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3
InChIKeyZEPIWCFFHKGORR-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
CID 97182260
ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate
CID 169440158
ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate
CID 106676902
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024
ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate
CID 113244494
ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate
CID 3732682
ethyl 2-(2-methylbutylsulfanyl)-2-phenylacetate
CID 107746314
ethyl 2-bis(methylperoxy)phosphinothioylsulfanyl-2-phenylacetate
CID 114986791
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
ethyl 2-phenyl-2-pyridin-4-ylsulfanylacetate
CID 103822924
ethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate
CID 113338798

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate?
The IUPAC name of ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate (CID 102322728) is ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate.
What is the SMILES notation for ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate?
The canonical SMILES for ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate is CCOC(=O)C(SC(=S)SC)c1ccccc1.
What is the InChIKey of ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate?
The InChIKey is ZEPIWCFFHKGORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S3/c1-3-14-11(13)10(17-12(15)16-2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3.
What are the key properties of ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate?
ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate has a molecular weight of 286.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate is sourced from PubChem (CID 102322728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).