(1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol

C23H30Cl2O2S2Si — CID 135068116

IUPAC(1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol
SMILESC[Si](C)(C)O[C@@H](CC1(C[C@H](O)c2ccc(Cl)cc2)SCCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C23H30Cl2O2S2Si/c1-30(2,3)27-22(18-7-11-20(25)12-8-18)16-23(28-13-4-14-29-23)15-21(26)17-5-9-19(24)10-6-17/h5-12,21-22,26H,4,13-16H2,1-3H3/t21-,22-/m0/s1
InChIKeyLJGKKGAYYXHXDU-VXKWHMMOSA-N
MW501.62 g/mol
LogP7.97
Rot. Bonds8

About (1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol

(1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol (PubChem CID 135068116) has the molecular formula C23H30Cl2O2S2Si and a molecular weight of 501.62 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol
PubChem CID135068116
Molecular FormulaC23H30Cl2O2S2Si
Molecular Weight501.62 g/mol
Exact Mass500.08
IUPAC Name(1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol
SMILESC[Si](C)(C)O[C@@H](CC1(C[C@H](O)c2ccc(Cl)cc2)SCCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C23H30Cl2O2S2Si/c1-30(2,3)27-22(18-7-11-20(25)12-8-18)16-23(28-13-4-14-29-23)15-21(26)17-5-9-19(24)10-6-17/h5-12,21-22,26H,4,13-16H2,1-3H3/t21-,22-/m0/s1
InChIKeyLJGKKGAYYXHXDU-VXKWHMMOSA-N
XLogP7.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bis(4-chlorophenyl)-(1,3-dithian-2-yl)methanol
CID 101504483
1-(4-Chlorophenyl)-2-(4-fluorophenyl)-2,2-bis(methylsulfanyl)ethanol
CID 11089172
(1S)-1-phenyl-2-[2-[(2S)-2-phenyl-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol
CID 11015561
(1R,2R)-1,2-bis(4-chlorophenyl)-2-phenylsulfanylethanol
CID 16745100
(1R,2R)-2-benzylsulfanyl-1,2-bis(4-chlorophenyl)ethanol
CID 135054412
(1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dithian-2-yl]ethanol
CID 135068614
(1S)-1-(4-methylphenyl)-2-[2-[(2S)-2-(4-methylphenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol
CID 135068615
(4-Chlorophenyl)-(1,3-dithian-2-yl)methanol
CID 138972735
(4-Chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanol
CID 113299433
Bis(4-chlorophenyl)-(1,3,5-trithian-2-yl)methanol
CID 14329263
(2-Chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methanol
CID 21104928
5-Acetylthio-1-[4-(4-chlorophenyl)phenyl]pentanol
CID 60011805

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol (CID 135068116) is (1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol is C[Si](C)(C)O[C@@H](CC1(C[C@H](O)c2ccc(Cl)cc2)SCCCS1)c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol?
The InChIKey is LJGKKGAYYXHXDU-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H30Cl2O2S2Si/c1-30(2,3)27-22(18-7-11-20(25)12-8-18)16-23(28-13-4-14-29-23)15-21(26)17-5-9-19(24)10-6-17/h5-12,21-22,26H,4,13-16H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol?
(1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol has a molecular weight of 501.62 g/mol, XLogP of 7.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol is sourced from PubChem (CID 135068116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).