(3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one

C16H21NO2S2 — CID 24949832

IUPAC(3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one
SMILESCCC[C@@H](O)CC(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H21NO2S2/c1-2-6-14(18)10-15(19)17-13(11-21-16(17)20)9-12-7-4-3-5-8-12/h3-5,7-8,13-14,18H,2,6,9-11H2,1H3/t13-,14+/m0/s1
InChIKeyOSEWPOPSCWJXSO-UONOGXRCSA-N
MW323.48 g/mol
LogP3.01
Rot. Bonds6

About (3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one

(3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one (PubChem CID 24949832) has the molecular formula C16H21NO2S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is (3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one.

Molecular Properties

Compound Name(3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one
PubChem CID24949832
Molecular FormulaC16H21NO2S2
Molecular Weight323.48 g/mol
Exact Mass323.10
IUPAC Name(3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one
SMILESCCC[C@@H](O)CC(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H21NO2S2/c1-2-6-14(18)10-15(19)17-13(11-21-16(17)20)9-12-7-4-3-5-8-12/h3-5,7-8,13-14,18H,2,6,9-11H2,1H3/t13-,14+/m0/s1
InChIKeyOSEWPOPSCWJXSO-UONOGXRCSA-N
XLogP3.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.01
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-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one?
The IUPAC name of (3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one (CID 24949832) is (3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one.
What is the SMILES notation for (3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one?
The canonical SMILES for (3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one is CCC[C@@H](O)CC(=O)N1C(=S)SC[C@@H]1Cc1ccccc1.
What is the InChIKey of (3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one?
The InChIKey is OSEWPOPSCWJXSO-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21NO2S2/c1-2-6-14(18)10-15(19)17-13(11-21-16(17)20)9-12-7-4-3-5-8-12/h3-5,7-8,13-14,18H,2,6,9-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of (3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one?
(3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one has a molecular weight of 323.48 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one is sourced from PubChem (CID 24949832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).