2-benzylsulfanyl-4H-1,3-thiazol-5-one

C10H9NOS2 — CID 10105003

IUPAC2-benzylsulfanyl-4H-1,3-thiazol-5-one
SMILESO=C1CN=C(SCc2ccccc2)S1
InChIInChI=1S/C10H9NOS2/c12-9-6-11-10(14-9)13-7-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyMVGNWGIJENIVAV-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.55
Rot. Bonds2

About 2-benzylsulfanyl-4H-1,3-thiazol-5-one

2-benzylsulfanyl-4H-1,3-thiazol-5-one (PubChem CID 10105003) has the molecular formula C10H9NOS2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-benzylsulfanyl-4H-1,3-thiazol-5-one.

Molecular Properties

Compound Name2-benzylsulfanyl-4H-1,3-thiazol-5-one
PubChem CID10105003
Molecular FormulaC10H9NOS2
Molecular Weight223.32 g/mol
Exact Mass223.01
IUPAC Name2-benzylsulfanyl-4H-1,3-thiazol-5-one
SMILESO=C1CN=C(SCc2ccccc2)S1
InChIInChI=1S/C10H9NOS2/c12-9-6-11-10(14-9)13-7-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyMVGNWGIJENIVAV-UHFFFAOYSA-N
XLogP2.55
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4H-1,3-thiazol-5-one?
The IUPAC name of 2-benzylsulfanyl-4H-1,3-thiazol-5-one (CID 10105003) is 2-benzylsulfanyl-4H-1,3-thiazol-5-one.
What is the SMILES notation for 2-benzylsulfanyl-4H-1,3-thiazol-5-one?
The canonical SMILES for 2-benzylsulfanyl-4H-1,3-thiazol-5-one is O=C1CN=C(SCc2ccccc2)S1.
What is the InChIKey of 2-benzylsulfanyl-4H-1,3-thiazol-5-one?
The InChIKey is MVGNWGIJENIVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS2/c12-9-6-11-10(14-9)13-7-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 2-benzylsulfanyl-4H-1,3-thiazol-5-one?
2-benzylsulfanyl-4H-1,3-thiazol-5-one has a molecular weight of 223.32 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4H-1,3-thiazol-5-one is sourced from PubChem (CID 10105003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).