(3R)-3-hydroxy-4,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one

C13H23NO2S2 — CID 11231577

IUPAC(3R)-3-hydroxy-4,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
SMILESCC(C)[C@H]1CSC(=S)N1C(=O)C[C@@H](O)C(C)(C)C
InChIInChI=1S/C13H23NO2S2/c1-8(2)9-7-18-12(17)14(9)11(16)6-10(15)13(3,4)5/h8-10,15H,6-7H2,1-5H3/t9-,10-/m1/s1
InChIKeyRGXGVYHCYPPNTR-NXEZZACHSA-N
MW289.47 g/mol
LogP2.67
Rot. Bonds3

About (3R)-3-hydroxy-4,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one

(3R)-3-hydroxy-4,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one (PubChem CID 11231577) has the molecular formula C13H23NO2S2 and a molecular weight of 289.47 g/mol. Its IUPAC name is (3R)-3-hydroxy-4,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-4,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
PubChem CID11231577
Molecular FormulaC13H23NO2S2
Molecular Weight289.47 g/mol
Exact Mass289.12
IUPAC Name(3R)-3-hydroxy-4,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
SMILESCC(C)[C@H]1CSC(=S)N1C(=O)C[C@@H](O)C(C)(C)C
InChIInChI=1S/C13H23NO2S2/c1-8(2)9-7-18-12(17)14(9)11(16)6-10(15)13(3,4)5/h8-10,15H,6-7H2,1-5H3/t9-,10-/m1/s1
InChIKeyRGXGVYHCYPPNTR-NXEZZACHSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-4,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one?
The IUPAC name of (3R)-3-hydroxy-4,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one (CID 11231577) is (3R)-3-hydroxy-4,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one.
What is the SMILES notation for (3R)-3-hydroxy-4,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one?
The canonical SMILES for (3R)-3-hydroxy-4,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one is CC(C)[C@H]1CSC(=S)N1C(=O)C[C@@H](O)C(C)(C)C.
What is the InChIKey of (3R)-3-hydroxy-4,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one?
The InChIKey is RGXGVYHCYPPNTR-NXEZZACHSA-N. The full InChI is InChI=1S/C13H23NO2S2/c1-8(2)9-7-18-12(17)14(9)11(16)6-10(15)13(3,4)5/h8-10,15H,6-7H2,1-5H3/t9-,10-/m1/s1.
What are the key properties of (3R)-3-hydroxy-4,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one?
(3R)-3-hydroxy-4,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one has a molecular weight of 289.47 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-4,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one is sourced from PubChem (CID 11231577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).