ethyl 1-benzothiophene-2-carbodithioate

C11H10S3 — CID 11601142

IUPACethyl 1-benzothiophene-2-carbodithioate
SMILESCCSC(=S)c1cc2ccccc2s1
InChIInChI=1S/C11H10S3/c1-2-13-11(12)10-7-8-5-3-4-6-9(8)14-10/h3-7H,2H2,1H3
InChIKeySTPIXNCWYZFEJB-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.33
Rot. Bonds2

About ethyl 1-benzothiophene-2-carbodithioate

ethyl 1-benzothiophene-2-carbodithioate (PubChem CID 11601142) has the molecular formula C11H10S3 and a molecular weight of 238.40 g/mol. Its IUPAC name is ethyl 1-benzothiophene-2-carbodithioate.

Molecular Properties

Compound Nameethyl 1-benzothiophene-2-carbodithioate
PubChem CID11601142
Molecular FormulaC11H10S3
Molecular Weight238.40 g/mol
Exact Mass237.99
IUPAC Nameethyl 1-benzothiophene-2-carbodithioate
SMILESCCSC(=S)c1cc2ccccc2s1
InChIInChI=1S/C11H10S3/c1-2-13-11(12)10-7-8-5-3-4-6-9(8)14-10/h3-7H,2H2,1H3
InChIKeySTPIXNCWYZFEJB-UHFFFAOYSA-N
XLogP4.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzothiophene-2-carbodithioate?
The IUPAC name of ethyl 1-benzothiophene-2-carbodithioate (CID 11601142) is ethyl 1-benzothiophene-2-carbodithioate.
What is the SMILES notation for ethyl 1-benzothiophene-2-carbodithioate?
The canonical SMILES for ethyl 1-benzothiophene-2-carbodithioate is CCSC(=S)c1cc2ccccc2s1.
What is the InChIKey of ethyl 1-benzothiophene-2-carbodithioate?
The InChIKey is STPIXNCWYZFEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10S3/c1-2-13-11(12)10-7-8-5-3-4-6-9(8)14-10/h3-7H,2H2,1H3.
What are the key properties of ethyl 1-benzothiophene-2-carbodithioate?
ethyl 1-benzothiophene-2-carbodithioate has a molecular weight of 238.40 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzothiophene-2-carbodithioate is sourced from PubChem (CID 11601142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).