(1S,2S)-1,2-bis(4-bromophenyl)-2-phenylsulfanylethanol

C20H16Br2OS — CID 135006163

IUPAC(1S,2S)-1,2-bis(4-bromophenyl)-2-phenylsulfanylethanol
SMILESO[C@@H](c1ccc(Br)cc1)[C@@H](Sc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C20H16Br2OS/c21-16-10-6-14(7-11-16)19(23)20(15-8-12-17(22)13-9-15)24-18-4-2-1-3-5-18/h1-13,19-20,23H/t19-,20-/m0/s1
InChIKeyNNZZJRTXEMAFGX-PMACEKPBSA-N
MW464.22 g/mol
LogP6.78
Rot. Bonds5

About (1S,2S)-1,2-bis(4-bromophenyl)-2-phenylsulfanylethanol

(1S,2S)-1,2-bis(4-bromophenyl)-2-phenylsulfanylethanol (PubChem CID 135006163) has the molecular formula C20H16Br2OS and a molecular weight of 464.22 g/mol. Its IUPAC name is (1S,2S)-1,2-bis(4-bromophenyl)-2-phenylsulfanylethanol.

Molecular Properties

Compound Name(1S,2S)-1,2-bis(4-bromophenyl)-2-phenylsulfanylethanol
PubChem CID135006163
Molecular FormulaC20H16Br2OS
Molecular Weight464.22 g/mol
Exact Mass461.93
IUPAC Name(1S,2S)-1,2-bis(4-bromophenyl)-2-phenylsulfanylethanol
SMILESO[C@@H](c1ccc(Br)cc1)[C@@H](Sc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C20H16Br2OS/c21-16-10-6-14(7-11-16)19(23)20(15-8-12-17(22)13-9-15)24-18-4-2-1-3-5-18/h1-13,19-20,23H/t19-,20-/m0/s1
InChIKeyNNZZJRTXEMAFGX-PMACEKPBSA-N
XLogP6.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.22
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)sulfanyl-1,2-diphenylethanol
CID 146163389
(1S,2S)-2-(4-methoxyphenyl)sulfanyl-1,2-diphenylethanol
CID 101428948
(1R,2R)-1,2-bis(4-bromophenyl)ethane-1,2-diol
CID 11046931
(S)-(4-bromophenyl)-phenylmethanol
CID 778571
(2S,3R)-2-hydroxy-3-phenyl-3-phenylsulfanylpropanoic acid
CID 11550833
(1R,2S)-1-phenyl-1-phenylsulfanylpent-4-en-2-ol
CID 14787942
(1R,2R)-1-phenyl-1-phenylsulfanylpent-4-en-2-ol
CID 14787941
methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate
CID 100933049
1-bromo-4-[(R)-(4-methoxyphenyl)sulfanyl-phenylmethyl]benzene
CID 134849370
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
(1R,2S)-1-(4-chlorophenyl)-2-phenylsulfanylpropan-1-ol
CID 101161126
(1S,2S)-1,2-diphenyl-2-pyridin-2-ylsulfanylethanol
CID 102509250

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1,2-bis(4-bromophenyl)-2-phenylsulfanylethanol?
The IUPAC name of (1S,2S)-1,2-bis(4-bromophenyl)-2-phenylsulfanylethanol (CID 135006163) is (1S,2S)-1,2-bis(4-bromophenyl)-2-phenylsulfanylethanol.
What is the SMILES notation for (1S,2S)-1,2-bis(4-bromophenyl)-2-phenylsulfanylethanol?
The canonical SMILES for (1S,2S)-1,2-bis(4-bromophenyl)-2-phenylsulfanylethanol is O[C@@H](c1ccc(Br)cc1)[C@@H](Sc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of (1S,2S)-1,2-bis(4-bromophenyl)-2-phenylsulfanylethanol?
The InChIKey is NNZZJRTXEMAFGX-PMACEKPBSA-N. The full InChI is InChI=1S/C20H16Br2OS/c21-16-10-6-14(7-11-16)19(23)20(15-8-12-17(22)13-9-15)24-18-4-2-1-3-5-18/h1-13,19-20,23H/t19-,20-/m0/s1.
What are the key properties of (1S,2S)-1,2-bis(4-bromophenyl)-2-phenylsulfanylethanol?
(1S,2S)-1,2-bis(4-bromophenyl)-2-phenylsulfanylethanol has a molecular weight of 464.22 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1,2-bis(4-bromophenyl)-2-phenylsulfanylethanol is sourced from PubChem (CID 135006163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).