O-ethyl 2,3-dihydro-1,3-benzothiazol-2-ylmethylsulfanylmethanethioate

C11H13NOS3 — CID 134892077

IUPACO-ethyl 2,3-dihydro-1,3-benzothiazol-2-ylmethylsulfanylmethanethioate
SMILESCCOC(=S)SCC1Nc2ccccc2S1
InChIInChI=1S/C11H13NOS3/c1-2-13-11(14)15-7-10-12-8-5-3-4-6-9(8)16-10/h3-6,10,12H,2,7H2,1H3
InChIKeyBJAHIOAMKFUXOK-UHFFFAOYSA-N
MW271.43 g/mol
LogP3.58
Rot. Bonds3

About O-ethyl 2,3-dihydro-1,3-benzothiazol-2-ylmethylsulfanylmethanethioate

O-ethyl 2,3-dihydro-1,3-benzothiazol-2-ylmethylsulfanylmethanethioate (PubChem CID 134892077) has the molecular formula C11H13NOS3 and a molecular weight of 271.43 g/mol. Its IUPAC name is O-ethyl 2,3-dihydro-1,3-benzothiazol-2-ylmethylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl 2,3-dihydro-1,3-benzothiazol-2-ylmethylsulfanylmethanethioate
PubChem CID134892077
Molecular FormulaC11H13NOS3
Molecular Weight271.43 g/mol
Exact Mass271.02
IUPAC NameO-ethyl 2,3-dihydro-1,3-benzothiazol-2-ylmethylsulfanylmethanethioate
SMILESCCOC(=S)SCC1Nc2ccccc2S1
InChIInChI=1S/C11H13NOS3/c1-2-13-11(14)15-7-10-12-8-5-3-4-6-9(8)16-10/h3-6,10,12H,2,7H2,1H3
InChIKeyBJAHIOAMKFUXOK-UHFFFAOYSA-N
XLogP3.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 O-ethyl 2,3-dihydro-1,3-benzothiazol-2-ylmethylsulfanylmethanethioate?
The IUPAC name of O-ethyl 2,3-dihydro-1,3-benzothiazol-2-ylmethylsulfanylmethanethioate (CID 134892077) is O-ethyl 2,3-dihydro-1,3-benzothiazol-2-ylmethylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl 2,3-dihydro-1,3-benzothiazol-2-ylmethylsulfanylmethanethioate?
The canonical SMILES for O-ethyl 2,3-dihydro-1,3-benzothiazol-2-ylmethylsulfanylmethanethioate is CCOC(=S)SCC1Nc2ccccc2S1.
What is the InChIKey of O-ethyl 2,3-dihydro-1,3-benzothiazol-2-ylmethylsulfanylmethanethioate?
The InChIKey is BJAHIOAMKFUXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS3/c1-2-13-11(14)15-7-10-12-8-5-3-4-6-9(8)16-10/h3-6,10,12H,2,7H2,1H3.
What are the key properties of O-ethyl 2,3-dihydro-1,3-benzothiazol-2-ylmethylsulfanylmethanethioate?
O-ethyl 2,3-dihydro-1,3-benzothiazol-2-ylmethylsulfanylmethanethioate has a molecular weight of 271.43 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2,3-dihydro-1,3-benzothiazol-2-ylmethylsulfanylmethanethioate is sourced from PubChem (CID 134892077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).