(1S,2S)-1,2-bis(4-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanol

C24H24Br2OS — CID 101428951

IUPAC(1S,2S)-1,2-bis(4-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanol
SMILESCC(C)(C)c1ccc(S[C@@H](c2ccc(Br)cc2)[C@@H](O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H24Br2OS/c1-24(2,3)18-8-14-21(15-9-18)28-23(17-6-12-20(26)13-7-17)22(27)16-4-10-19(25)11-5-16/h4-15,22-23,27H,1-3H3/t22-,23-/m0/s1
InChIKeyHNNNWIXIXVRXBX-GOTSBHOMSA-N
MW520.33 g/mol
LogP8.08
Rot. Bonds5

About (1S,2S)-1,2-bis(4-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanol

(1S,2S)-1,2-bis(4-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanol (PubChem CID 101428951) has the molecular formula C24H24Br2OS and a molecular weight of 520.33 g/mol. Its IUPAC name is (1S,2S)-1,2-bis(4-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanol.

Molecular Properties

Compound Name(1S,2S)-1,2-bis(4-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanol
PubChem CID101428951
Molecular FormulaC24H24Br2OS
Molecular Weight520.33 g/mol
Exact Mass517.99
IUPAC Name(1S,2S)-1,2-bis(4-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanol
SMILESCC(C)(C)c1ccc(S[C@@H](c2ccc(Br)cc2)[C@@H](O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H24Br2OS/c1-24(2,3)18-8-14-21(15-9-18)28-23(17-6-12-20(26)13-7-17)22(27)16-4-10-19(25)11-5-16/h4-15,22-23,27H,1-3H3/t22-,23-/m0/s1
InChIKeyHNNNWIXIXVRXBX-GOTSBHOMSA-N
XLogP8.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.33
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1,2-bis(4-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanol?
The IUPAC name of (1S,2S)-1,2-bis(4-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanol (CID 101428951) is (1S,2S)-1,2-bis(4-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanol.
What is the SMILES notation for (1S,2S)-1,2-bis(4-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanol?
The canonical SMILES for (1S,2S)-1,2-bis(4-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanol is CC(C)(C)c1ccc(S[C@@H](c2ccc(Br)cc2)[C@@H](O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (1S,2S)-1,2-bis(4-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanol?
The InChIKey is HNNNWIXIXVRXBX-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H24Br2OS/c1-24(2,3)18-8-14-21(15-9-18)28-23(17-6-12-20(26)13-7-17)22(27)16-4-10-19(25)11-5-16/h4-15,22-23,27H,1-3H3/t22-,23-/m0/s1.
What are the key properties of (1S,2S)-1,2-bis(4-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanol?
(1S,2S)-1,2-bis(4-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanol has a molecular weight of 520.33 g/mol, XLogP of 8.08, 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-(4-tert-butylphenyl)sulfanylethanol is sourced from PubChem (CID 101428951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).