(2R,4R)-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde

C9H17NOS — CID 59107355

IUPAC(2R,4R)-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde
SMILESC[C@@H]1CS[C@H](C(C)(C)C)N1C=O
InChIInChI=1S/C9H17NOS/c1-7-5-12-8(9(2,3)4)10(7)6-11/h6-8H,5H2,1-4H3/t7-,8-/m1/s1
InChIKeyKTPYBVOCPBVOOA-HTQZYQBOSA-N
MW187.31 g/mol
LogP1.95
Rot. Bonds1

About (2R,4R)-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde

(2R,4R)-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde (PubChem CID 59107355) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is (2R,4R)-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde.

Molecular Properties

Compound Name(2R,4R)-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde
PubChem CID59107355
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name(2R,4R)-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde
SMILESC[C@@H]1CS[C@H](C(C)(C)C)N1C=O
InChIInChI=1S/C9H17NOS/c1-7-5-12-8(9(2,3)4)10(7)6-11/h6-8H,5H2,1-4H3/t7-,8-/m1/s1
InChIKeyKTPYBVOCPBVOOA-HTQZYQBOSA-N
XLogP1.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde?
The IUPAC name of (2R,4R)-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde (CID 59107355) is (2R,4R)-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde.
What is the SMILES notation for (2R,4R)-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde?
The canonical SMILES for (2R,4R)-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde is C[C@@H]1CS[C@H](C(C)(C)C)N1C=O.
What is the InChIKey of (2R,4R)-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde?
The InChIKey is KTPYBVOCPBVOOA-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H17NOS/c1-7-5-12-8(9(2,3)4)10(7)6-11/h6-8H,5H2,1-4H3/t7-,8-/m1/s1.
What are the key properties of (2R,4R)-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde?
(2R,4R)-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde has a molecular weight of 187.31 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde is sourced from PubChem (CID 59107355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).