(3R)-1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-methylhexan-1-one

C14H25NO2S2 — CID 11231964

IUPAC(3R)-1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-methylhexan-1-one
SMILESCC(C)C[C@@H](O)CC(=O)N1C(=S)SC[C@@H]1C(C)(C)C
InChIInChI=1S/C14H25NO2S2/c1-9(2)6-10(16)7-12(17)15-11(14(3,4)5)8-19-13(15)18/h9-11,16H,6-8H2,1-5H3/t10-,11-/m1/s1
InChIKeyYCDUJYKATAEQON-GHMZBOCLSA-N
MW303.49 g/mol
LogP3.06
Rot. Bonds4

About (3R)-1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-methylhexan-1-one

(3R)-1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-methylhexan-1-one (PubChem CID 11231964) has the molecular formula C14H25NO2S2 and a molecular weight of 303.49 g/mol. Its IUPAC name is (3R)-1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-methylhexan-1-one.

Molecular Properties

Compound Name(3R)-1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-methylhexan-1-one
PubChem CID11231964
Molecular FormulaC14H25NO2S2
Molecular Weight303.49 g/mol
Exact Mass303.13
IUPAC Name(3R)-1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-methylhexan-1-one
SMILESCC(C)C[C@@H](O)CC(=O)N1C(=S)SC[C@@H]1C(C)(C)C
InChIInChI=1S/C14H25NO2S2/c1-9(2)6-10(16)7-12(17)15-11(14(3,4)5)8-19-13(15)18/h9-11,16H,6-8H2,1-5H3/t10-,11-/m1/s1
InChIKeyYCDUJYKATAEQON-GHMZBOCLSA-N
XLogP3.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 53.06
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)-1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-methylhexan-1-one?
The IUPAC name of (3R)-1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-methylhexan-1-one (CID 11231964) is (3R)-1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-methylhexan-1-one.
What is the SMILES notation for (3R)-1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-methylhexan-1-one?
The canonical SMILES for (3R)-1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-methylhexan-1-one is CC(C)C[C@@H](O)CC(=O)N1C(=S)SC[C@@H]1C(C)(C)C.
What is the InChIKey of (3R)-1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-methylhexan-1-one?
The InChIKey is YCDUJYKATAEQON-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H25NO2S2/c1-9(2)6-10(16)7-12(17)15-11(14(3,4)5)8-19-13(15)18/h9-11,16H,6-8H2,1-5H3/t10-,11-/m1/s1.
What are the key properties of (3R)-1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-methylhexan-1-one?
(3R)-1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-methylhexan-1-one has a molecular weight of 303.49 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-5-methylhexan-1-one is sourced from PubChem (CID 11231964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).