3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-1,3-thiazolidin-4-one

C9H18NO3PS2 — CID 14405102

IUPAC3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-1,3-thiazolidin-4-one
SMILESCCOP(=O)(SC(C)CC)N1CSCC1=O
InChIInChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-7-15-6-9(10)11/h8H,4-7H2,1-3H3
InChIKeyINQYWGAPOBGNND-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.20
Rot. Bonds6

About 3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-1,3-thiazolidin-4-one

3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-1,3-thiazolidin-4-one (PubChem CID 14405102) has the molecular formula C9H18NO3PS2 and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-1,3-thiazolidin-4-one
PubChem CID14405102
Molecular FormulaC9H18NO3PS2
Molecular Weight283.36 g/mol
Exact Mass283.05
IUPAC Name3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-1,3-thiazolidin-4-one
SMILESCCOP(=O)(SC(C)CC)N1CSCC1=O
InChIInChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-7-15-6-9(10)11/h8H,4-7H2,1-3H3
InChIKeyINQYWGAPOBGNND-UHFFFAOYSA-N
XLogP3.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-1,3-thiazolidin-4-one?
The IUPAC name of 3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-1,3-thiazolidin-4-one (CID 14405102) is 3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-1,3-thiazolidin-4-one is CCOP(=O)(SC(C)CC)N1CSCC1=O.
What is the InChIKey of 3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-1,3-thiazolidin-4-one?
The InChIKey is INQYWGAPOBGNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-7-15-6-9(10)11/h8H,4-7H2,1-3H3.
What are the key properties of 3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-1,3-thiazolidin-4-one?
3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-1,3-thiazolidin-4-one has a molecular weight of 283.36 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 14405102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).