(3R)-3-(4-bromo-3-chlorophenyl)-4-[(R)-tert-butylsulfinyl]-3-methyl-2-propan-2-ylbutan-1-ol

C18H28BrClO2S — CID 161076710

IUPAC(3R)-3-(4-bromo-3-chlorophenyl)-4-[(R)-tert-butylsulfinyl]-3-methyl-2-propan-2-ylbutan-1-ol
SMILESCC(C)C(CO)[C@@](C)(C[S@@](=O)C(C)(C)C)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C18H28BrClO2S/c1-12(2)14(10-21)18(6,11-23(22)17(3,4)5)13-7-8-15(19)16(20)9-13/h7-9,12,14,21H,10-11H2,1-6H3/t14?,18-,23+/m0/s1
InChIKeyADWUHJOJATZVET-GKJPGFSCSA-N
MW423.84 g/mol
LogP5.17
Rot. Bonds6

About (3R)-3-(4-bromo-3-chlorophenyl)-4-[(R)-tert-butylsulfinyl]-3-methyl-2-propan-2-ylbutan-1-ol

(3R)-3-(4-bromo-3-chlorophenyl)-4-[(R)-tert-butylsulfinyl]-3-methyl-2-propan-2-ylbutan-1-ol (PubChem CID 161076710) has the molecular formula C18H28BrClO2S and a molecular weight of 423.84 g/mol. Its IUPAC name is (3R)-3-(4-bromo-3-chlorophenyl)-4-[(R)-tert-butylsulfinyl]-3-methyl-2-propan-2-ylbutan-1-ol.

Molecular Properties

Compound Name(3R)-3-(4-bromo-3-chlorophenyl)-4-[(R)-tert-butylsulfinyl]-3-methyl-2-propan-2-ylbutan-1-ol
PubChem CID161076710
Molecular FormulaC18H28BrClO2S
Molecular Weight423.84 g/mol
Exact Mass422.07
IUPAC Name(3R)-3-(4-bromo-3-chlorophenyl)-4-[(R)-tert-butylsulfinyl]-3-methyl-2-propan-2-ylbutan-1-ol
SMILESCC(C)C(CO)[C@@](C)(C[S@@](=O)C(C)(C)C)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C18H28BrClO2S/c1-12(2)14(10-21)18(6,11-23(22)17(3,4)5)13-7-8-15(19)16(20)9-13/h7-9,12,14,21H,10-11H2,1-6H3/t14?,18-,23+/m0/s1
InChIKeyADWUHJOJATZVET-GKJPGFSCSA-N
XLogP5.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.84
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-bromo-3-chlorophenyl)-4-[(R)-tert-butylsulfinyl]-3-methyl-2-propan-2-ylbutan-1-ol?
The IUPAC name of (3R)-3-(4-bromo-3-chlorophenyl)-4-[(R)-tert-butylsulfinyl]-3-methyl-2-propan-2-ylbutan-1-ol (CID 161076710) is (3R)-3-(4-bromo-3-chlorophenyl)-4-[(R)-tert-butylsulfinyl]-3-methyl-2-propan-2-ylbutan-1-ol.
What is the SMILES notation for (3R)-3-(4-bromo-3-chlorophenyl)-4-[(R)-tert-butylsulfinyl]-3-methyl-2-propan-2-ylbutan-1-ol?
The canonical SMILES for (3R)-3-(4-bromo-3-chlorophenyl)-4-[(R)-tert-butylsulfinyl]-3-methyl-2-propan-2-ylbutan-1-ol is CC(C)C(CO)[C@@](C)(C[S@@](=O)C(C)(C)C)c1ccc(Br)c(Cl)c1.
What is the InChIKey of (3R)-3-(4-bromo-3-chlorophenyl)-4-[(R)-tert-butylsulfinyl]-3-methyl-2-propan-2-ylbutan-1-ol?
The InChIKey is ADWUHJOJATZVET-GKJPGFSCSA-N. The full InChI is InChI=1S/C18H28BrClO2S/c1-12(2)14(10-21)18(6,11-23(22)17(3,4)5)13-7-8-15(19)16(20)9-13/h7-9,12,14,21H,10-11H2,1-6H3/t14?,18-,23+/m0/s1.
What are the key properties of (3R)-3-(4-bromo-3-chlorophenyl)-4-[(R)-tert-butylsulfinyl]-3-methyl-2-propan-2-ylbutan-1-ol?
(3R)-3-(4-bromo-3-chlorophenyl)-4-[(R)-tert-butylsulfinyl]-3-methyl-2-propan-2-ylbutan-1-ol has a molecular weight of 423.84 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-bromo-3-chlorophenyl)-4-[(R)-tert-butylsulfinyl]-3-methyl-2-propan-2-ylbutan-1-ol is sourced from PubChem (CID 161076710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).