2-benzylsulfanyl-5-methoxy-4,5-dihydro-1,3-thiazole

C11H13NOS2 — CID 15156774

IUPAC2-benzylsulfanyl-5-methoxy-4,5-dihydro-1,3-thiazole
SMILESCOC1CN=C(SCc2ccccc2)S1
InChIInChI=1S/C11H13NOS2/c1-13-10-7-12-11(15-10)14-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyIKRWYPHSXWMUJT-UHFFFAOYSA-N
MW239.37 g/mol
LogP3.00
Rot. Bonds3

About 2-benzylsulfanyl-5-methoxy-4,5-dihydro-1,3-thiazole

2-benzylsulfanyl-5-methoxy-4,5-dihydro-1,3-thiazole (PubChem CID 15156774) has the molecular formula C11H13NOS2 and a molecular weight of 239.37 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-methoxy-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-methoxy-4,5-dihydro-1,3-thiazole
PubChem CID15156774
Molecular FormulaC11H13NOS2
Molecular Weight239.37 g/mol
Exact Mass239.04
IUPAC Name2-benzylsulfanyl-5-methoxy-4,5-dihydro-1,3-thiazole
SMILESCOC1CN=C(SCc2ccccc2)S1
InChIInChI=1S/C11H13NOS2/c1-13-10-7-12-11(15-10)14-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyIKRWYPHSXWMUJT-UHFFFAOYSA-N
XLogP3.00
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-methoxy-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-benzylsulfanyl-5-methoxy-4,5-dihydro-1,3-thiazole (CID 15156774) is 2-benzylsulfanyl-5-methoxy-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-methoxy-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-benzylsulfanyl-5-methoxy-4,5-dihydro-1,3-thiazole is COC1CN=C(SCc2ccccc2)S1.
What is the InChIKey of 2-benzylsulfanyl-5-methoxy-4,5-dihydro-1,3-thiazole?
The InChIKey is IKRWYPHSXWMUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS2/c1-13-10-7-12-11(15-10)14-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3.
What are the key properties of 2-benzylsulfanyl-5-methoxy-4,5-dihydro-1,3-thiazole?
2-benzylsulfanyl-5-methoxy-4,5-dihydro-1,3-thiazole has a molecular weight of 239.37 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-methoxy-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 15156774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).