(2S,3R)-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazinan-3-yl)-3-tri(propan-2-yl)silyloxypropan-1-one

C24H39NO2S2Si — CID 162418760

IUPAC(2S,3R)-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazinan-3-yl)-3-tri(propan-2-yl)silyloxypropan-1-one
SMILESCc1ccc([C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C(=O)N2CCCSC2=S)cc1
InChIInChI=1S/C24H39NO2S2Si/c1-16(2)30(17(3)4,18(5)6)27-22(21-12-10-19(7)11-13-21)20(8)23(26)25-14-9-15-29-24(25)28/h10-13,16-18,20,22H,9,14-15H2,1-8H3/t20-,22+/m0/s1
InChIKeyVPGWBYNRPWJHBD-RBBKRZOGSA-N
MW465.80 g/mol
LogP7.11
Rot. Bonds8

About (2S,3R)-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazinan-3-yl)-3-tri(propan-2-yl)silyloxypropan-1-one

(2S,3R)-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazinan-3-yl)-3-tri(propan-2-yl)silyloxypropan-1-one (PubChem CID 162418760) has the molecular formula C24H39NO2S2Si and a molecular weight of 465.80 g/mol. Its IUPAC name is (2S,3R)-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazinan-3-yl)-3-tri(propan-2-yl)silyloxypropan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazinan-3-yl)-3-tri(propan-2-yl)silyloxypropan-1-one
PubChem CID162418760
Molecular FormulaC24H39NO2S2Si
Molecular Weight465.80 g/mol
Exact Mass465.22
IUPAC Name(2S,3R)-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazinan-3-yl)-3-tri(propan-2-yl)silyloxypropan-1-one
SMILESCc1ccc([C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C(=O)N2CCCSC2=S)cc1
InChIInChI=1S/C24H39NO2S2Si/c1-16(2)30(17(3)4,18(5)6)27-22(21-12-10-19(7)11-13-21)20(8)23(26)25-14-9-15-29-24(25)28/h10-13,16-18,20,22H,9,14-15H2,1-8H3/t20-,22+/m0/s1
InChIKeyVPGWBYNRPWJHBD-RBBKRZOGSA-N
XLogP7.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.80
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
CID 101257337
(3R)-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypropan-1-one
CID 166448522
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methyl-3-(4-methylphenyl)-3-trimethylsilyloxypropan-1-one
CID 11363098
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloctan-1-one
CID 11454441
(2S,3S)-2-methyl-1-[(4S)-4-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenyl-3-triethylsilyloxypropan-1-one
CID 15468486
(3R)-3-methoxy-3-phenyl-1-[(4R)-2-sulfanylidene-4-(2-triethylsilyloxypropan-2-yl)-1,3-thiazolidin-3-yl]propan-1-one
CID 24767473
(2R,3R)-2-methyl-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)-3-triethylsilyloxypropan-1-one
CID 101257345
(3R)-3-hydroxy-3-phenyl-1-[(4R)-2-sulfanylidene-4-(2-triethylsilyloxypropan-2-yl)-1,3-thiazolidin-3-yl]propan-1-one
CID 177586857

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazinan-3-yl)-3-tri(propan-2-yl)silyloxypropan-1-one?
The IUPAC name of (2S,3R)-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazinan-3-yl)-3-tri(propan-2-yl)silyloxypropan-1-one (CID 162418760) is (2S,3R)-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazinan-3-yl)-3-tri(propan-2-yl)silyloxypropan-1-one.
What is the SMILES notation for (2S,3R)-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazinan-3-yl)-3-tri(propan-2-yl)silyloxypropan-1-one?
The canonical SMILES for (2S,3R)-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazinan-3-yl)-3-tri(propan-2-yl)silyloxypropan-1-one is Cc1ccc([C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C(=O)N2CCCSC2=S)cc1.
What is the InChIKey of (2S,3R)-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazinan-3-yl)-3-tri(propan-2-yl)silyloxypropan-1-one?
The InChIKey is VPGWBYNRPWJHBD-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H39NO2S2Si/c1-16(2)30(17(3)4,18(5)6)27-22(21-12-10-19(7)11-13-21)20(8)23(26)25-14-9-15-29-24(25)28/h10-13,16-18,20,22H,9,14-15H2,1-8H3/t20-,22+/m0/s1.
What are the key properties of (2S,3R)-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazinan-3-yl)-3-tri(propan-2-yl)silyloxypropan-1-one?
(2S,3R)-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazinan-3-yl)-3-tri(propan-2-yl)silyloxypropan-1-one has a molecular weight of 465.80 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazinan-3-yl)-3-tri(propan-2-yl)silyloxypropan-1-one is sourced from PubChem (CID 162418760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).