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

C20H22Cl2O2S2 — CID 135068614

IUPAC(1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dithian-2-yl]ethanol
SMILESO[C@@H](CC1(C[C@H](O)c2ccc(Cl)cc2)SCCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C20H22Cl2O2S2/c21-16-6-2-14(3-7-16)18(23)12-20(25-10-1-11-26-20)13-19(24)15-4-8-17(22)9-5-15/h2-9,18-19,23-24H,1,10-13H2/t18-,19-/m0/s1
InChIKeyHMZINRMALIJMMM-OALUTQOASA-N
MW429.43 g/mol
LogP6.11
Rot. Bonds6

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

(1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dithian-2-yl]ethanol (PubChem CID 135068614) has the molecular formula C20H22Cl2O2S2 and a molecular weight of 429.43 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dithian-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dithian-2-yl]ethanol
PubChem CID135068614
Molecular FormulaC20H22Cl2O2S2
Molecular Weight429.43 g/mol
Exact Mass428.04
IUPAC Name(1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dithian-2-yl]ethanol
SMILESO[C@@H](CC1(C[C@H](O)c2ccc(Cl)cc2)SCCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C20H22Cl2O2S2/c21-16-6-2-14(3-7-16)18(23)12-20(25-10-1-11-26-20)13-19(24)15-4-8-17(22)9-5-15/h2-9,18-19,23-24H,1,10-13H2/t18-,19-/m0/s1
InChIKeyHMZINRMALIJMMM-OALUTQOASA-N
XLogP6.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dithian-2-yl]ethanol?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dithian-2-yl]ethanol (CID 135068614) is (1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dithian-2-yl]ethanol.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dithian-2-yl]ethanol?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dithian-2-yl]ethanol is 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-hydroxyethyl]-1,3-dithian-2-yl]ethanol?
The InChIKey is HMZINRMALIJMMM-OALUTQOASA-N. The full InChI is InChI=1S/C20H22Cl2O2S2/c21-16-6-2-14(3-7-16)18(23)12-20(25-10-1-11-26-20)13-19(24)15-4-8-17(22)9-5-15/h2-9,18-19,23-24H,1,10-13H2/t18-,19-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dithian-2-yl]ethanol?
(1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dithian-2-yl]ethanol has a molecular weight of 429.43 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 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-hydroxyethyl]-1,3-dithian-2-yl]ethanol is sourced from PubChem (CID 135068614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).