(1R,2R)-2-benzylsulfanyl-1,2-bis(4-chlorophenyl)ethanol

C21H18Cl2OS — CID 135054412

IUPAC(1R,2R)-2-benzylsulfanyl-1,2-bis(4-chlorophenyl)ethanol
SMILESO[C@H](c1ccc(Cl)cc1)[C@H](SCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2OS/c22-18-10-6-16(7-11-18)20(24)21(17-8-12-19(23)13-9-17)25-14-15-4-2-1-3-5-15/h1-13,20-21,24H,14H2/t20-,21-/m1/s1
InChIKeyFFVWVNXFUQKULL-NHCUHLMSSA-N
MW389.35 g/mol
LogP6.70
Rot. Bonds6

About (1R,2R)-2-benzylsulfanyl-1,2-bis(4-chlorophenyl)ethanol

(1R,2R)-2-benzylsulfanyl-1,2-bis(4-chlorophenyl)ethanol (PubChem CID 135054412) has the molecular formula C21H18Cl2OS and a molecular weight of 389.35 g/mol. Its IUPAC name is (1R,2R)-2-benzylsulfanyl-1,2-bis(4-chlorophenyl)ethanol.

Molecular Properties

Compound Name(1R,2R)-2-benzylsulfanyl-1,2-bis(4-chlorophenyl)ethanol
PubChem CID135054412
Molecular FormulaC21H18Cl2OS
Molecular Weight389.35 g/mol
Exact Mass388.05
IUPAC Name(1R,2R)-2-benzylsulfanyl-1,2-bis(4-chlorophenyl)ethanol
SMILESO[C@H](c1ccc(Cl)cc1)[C@H](SCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2OS/c22-18-10-6-16(7-11-18)20(24)21(17-8-12-19(23)13-9-17)25-14-15-4-2-1-3-5-15/h1-13,20-21,24H,14H2/t20-,21-/m1/s1
InChIKeyFFVWVNXFUQKULL-NHCUHLMSSA-N
XLogP6.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.35
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Tris(4-chlorophenyl)methanol
CID 76379
4,4'-Dichlorobenzhydrol
CID 7033
4-Chlorobenzhydrol
CID 8401
(2R*,3S*,4R*,6S*)-2-(4-Chlorophenyl)-6-((ethylthio)methyl)-tetrahydro-3,4-diphenyl-2H-pyran-4-ol
CID 46220732
1,2-Bis(p-chlorophenyl) ethanol
CID 42056
2-[(4-Chlorobenzyl)sulfinyl]-1,1-diphenyl-1-ethanol
CID 2765169
2-(Benzylsulfinyl)-1,1-bis(4-chlorophenyl)-1-ethanol
CID 2765180
1-(Benzylsulfonyl)-2-(4-chlorophenyl)-2-propanol
CID 3728084
(2R*,4R*,6S*)-2-(4-Chlorophenyl)-6-((ethylthio)methyl)tetrahydro-4-phenyl-2H-pyran-4-ol
CID 46224073
(2,4-Dichlorophenyl)methylsulfanyl-[2-[4-(hydroxymethyl)phenyl]ethylsulfanyl]methanone
CID 162649651
4-Chlorobenzhydrol, (S)-
CID 852995
4-Chlorobenzhydrol, (R)-
CID 852996

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-benzylsulfanyl-1,2-bis(4-chlorophenyl)ethanol?
The IUPAC name of (1R,2R)-2-benzylsulfanyl-1,2-bis(4-chlorophenyl)ethanol (CID 135054412) is (1R,2R)-2-benzylsulfanyl-1,2-bis(4-chlorophenyl)ethanol.
What is the SMILES notation for (1R,2R)-2-benzylsulfanyl-1,2-bis(4-chlorophenyl)ethanol?
The canonical SMILES for (1R,2R)-2-benzylsulfanyl-1,2-bis(4-chlorophenyl)ethanol is O[C@H](c1ccc(Cl)cc1)[C@H](SCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (1R,2R)-2-benzylsulfanyl-1,2-bis(4-chlorophenyl)ethanol?
The InChIKey is FFVWVNXFUQKULL-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H18Cl2OS/c22-18-10-6-16(7-11-18)20(24)21(17-8-12-19(23)13-9-17)25-14-15-4-2-1-3-5-15/h1-13,20-21,24H,14H2/t20-,21-/m1/s1.
What are the key properties of (1R,2R)-2-benzylsulfanyl-1,2-bis(4-chlorophenyl)ethanol?
(1R,2R)-2-benzylsulfanyl-1,2-bis(4-chlorophenyl)ethanol has a molecular weight of 389.35 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-benzylsulfanyl-1,2-bis(4-chlorophenyl)ethanol is sourced from PubChem (CID 135054412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).