ethane;2-methylpropane;3-propan-2-yl-1,3-thiazolidin-2-one

C12H27NOS — CID 159406696

IUPACethane;2-methylpropane;3-propan-2-yl-1,3-thiazolidin-2-one
SMILESCC.CC(C)C.CC(C)N1CCSC1=O
InChIInChI=1S/C6H11NOS.C4H10.C2H6/c1-5(2)7-3-4-9-6(7)8;1-4(2)3;1-2/h5H,3-4H2,1-2H3;4H,1-3H3;1-2H3
InChIKeyLOAYLLLSPONVRF-UHFFFAOYSA-N
MW233.42 g/mol
LogP4.25
Rot. Bonds1

About ethane;2-methylpropane;3-propan-2-yl-1,3-thiazolidin-2-one

ethane;2-methylpropane;3-propan-2-yl-1,3-thiazolidin-2-one (PubChem CID 159406696) has the molecular formula C12H27NOS and a molecular weight of 233.42 g/mol. Its IUPAC name is ethane;2-methylpropane;3-propan-2-yl-1,3-thiazolidin-2-one.

Molecular Properties

Compound Nameethane;2-methylpropane;3-propan-2-yl-1,3-thiazolidin-2-one
PubChem CID159406696
Molecular FormulaC12H27NOS
Molecular Weight233.42 g/mol
Exact Mass233.18
IUPAC Nameethane;2-methylpropane;3-propan-2-yl-1,3-thiazolidin-2-one
SMILESCC.CC(C)C.CC(C)N1CCSC1=O
InChIInChI=1S/C6H11NOS.C4H10.C2H6/c1-5(2)7-3-4-9-6(7)8;1-4(2)3;1-2/h5H,3-4H2,1-2H3;4H,1-3H3;1-2H3
InChIKeyLOAYLLLSPONVRF-UHFFFAOYSA-N
XLogP4.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpropane;3-propan-2-yl-1,3-thiazolidin-2-one?
The IUPAC name of ethane;2-methylpropane;3-propan-2-yl-1,3-thiazolidin-2-one (CID 159406696) is ethane;2-methylpropane;3-propan-2-yl-1,3-thiazolidin-2-one.
What is the SMILES notation for ethane;2-methylpropane;3-propan-2-yl-1,3-thiazolidin-2-one?
The canonical SMILES for ethane;2-methylpropane;3-propan-2-yl-1,3-thiazolidin-2-one is CC.CC(C)C.CC(C)N1CCSC1=O.
What is the InChIKey of ethane;2-methylpropane;3-propan-2-yl-1,3-thiazolidin-2-one?
The InChIKey is LOAYLLLSPONVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS.C4H10.C2H6/c1-5(2)7-3-4-9-6(7)8;1-4(2)3;1-2/h5H,3-4H2,1-2H3;4H,1-3H3;1-2H3.
What are the key properties of ethane;2-methylpropane;3-propan-2-yl-1,3-thiazolidin-2-one?
ethane;2-methylpropane;3-propan-2-yl-1,3-thiazolidin-2-one has a molecular weight of 233.42 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpropane;3-propan-2-yl-1,3-thiazolidin-2-one is sourced from PubChem (CID 159406696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).