(3S)-3-hydroxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one

C12H13NO2S2 — CID 13049289

IUPAC(3S)-3-hydroxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
SMILESO=C(C[C@H](O)c1ccccc1)N1CCSC1=S
InChIInChI=1S/C12H13NO2S2/c14-10(9-4-2-1-3-5-9)8-11(15)13-6-7-17-12(13)16/h1-5,10,14H,6-8H2/t10-/m0/s1
InChIKeyWBAMXYLHUMHKOT-JTQLQIEISA-N
MW267.38 g/mol
LogP1.97
Rot. Bonds3

About (3S)-3-hydroxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one

(3S)-3-hydroxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one (PubChem CID 13049289) has the molecular formula C12H13NO2S2 and a molecular weight of 267.38 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
PubChem CID13049289
Molecular FormulaC12H13NO2S2
Molecular Weight267.38 g/mol
Exact Mass267.04
IUPAC Name(3S)-3-hydroxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
SMILESO=C(C[C@H](O)c1ccccc1)N1CCSC1=S
InChIInChI=1S/C12H13NO2S2/c14-10(9-4-2-1-3-5-9)8-11(15)13-6-7-17-12(13)16/h1-5,10,14H,6-8H2/t10-/m0/s1
InChIKeyWBAMXYLHUMHKOT-JTQLQIEISA-N
XLogP1.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-N,N-diethyl-3-hydroxy-2-methyl-3-phenylpropanamide
CID 10014307
(R)-1-((S)-4-benzyl-2-thioxothiazolidin-3-yl)-3-hydroxyhexan-1-one
CID 24949832
(S)-1-((S)-4-benzyl-2-thioxothiazolidin-3-yl)-3-hydroxyhexan-1-one
CID 24949833
(3R)-N,N-diethyl-3-hydroxy-3-phenylpropanamide
CID 122378996
2-Amino-3-(4-fluorophenyl)-3-hydroxy-1-(1,3-thiazolidin-3-yl)propan-1-one
CID 57955441
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 57955456
3-(4-Fluorophenyl)-3-hydroxy-2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 70954403
3-(4-Fluorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one
CID 143845941
3-Hydroxy-2-methyl-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 338410
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
CID 11255530
(2R,3S)-3-methoxy-2-methyl-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 11256220
(2R,3R)-3-hydroxy-2-methyl-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
CID 11277505

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
The IUPAC name of (3S)-3-hydroxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one (CID 13049289) is (3S)-3-hydroxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one.
What is the SMILES notation for (3S)-3-hydroxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
The canonical SMILES for (3S)-3-hydroxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one is O=C(C[C@H](O)c1ccccc1)N1CCSC1=S.
What is the InChIKey of (3S)-3-hydroxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
The InChIKey is WBAMXYLHUMHKOT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NO2S2/c14-10(9-4-2-1-3-5-9)8-11(15)13-6-7-17-12(13)16/h1-5,10,14H,6-8H2/t10-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
(3S)-3-hydroxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one has a molecular weight of 267.38 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one is sourced from PubChem (CID 13049289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).