(E,3S)-1-(benzenesulfinyl)-2-bromo-4,4-dimethylpent-1-en-3-ol

C13H17BrO2S — CID 101242295

IUPAC(E,3S)-1-(benzenesulfinyl)-2-bromo-4,4-dimethylpent-1-en-3-ol
SMILESCC(C)(C)[C@H](O)/C(Br)=C\S(=O)c1ccccc1
InChIInChI=1S/C13H17BrO2S/c1-13(2,3)12(15)11(14)9-17(16)10-7-5-4-6-8-10/h4-9,12,15H,1-3H3/b11-9+/t12-,17?/m1/s1
InChIKeyGVHUVMIETKOGOJ-YJRMDLGISA-N
MW317.25 g/mol
LogP3.44
Rot. Bonds3

About (E,3S)-1-(benzenesulfinyl)-2-bromo-4,4-dimethylpent-1-en-3-ol

(E,3S)-1-(benzenesulfinyl)-2-bromo-4,4-dimethylpent-1-en-3-ol (PubChem CID 101242295) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is (E,3S)-1-(benzenesulfinyl)-2-bromo-4,4-dimethylpent-1-en-3-ol.

Molecular Properties

Compound Name(E,3S)-1-(benzenesulfinyl)-2-bromo-4,4-dimethylpent-1-en-3-ol
PubChem CID101242295
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name(E,3S)-1-(benzenesulfinyl)-2-bromo-4,4-dimethylpent-1-en-3-ol
SMILESCC(C)(C)[C@H](O)/C(Br)=C\S(=O)c1ccccc1
InChIInChI=1S/C13H17BrO2S/c1-13(2,3)12(15)11(14)9-17(16)10-7-5-4-6-8-10/h4-9,12,15H,1-3H3/b11-9+/t12-,17?/m1/s1
InChIKeyGVHUVMIETKOGOJ-YJRMDLGISA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E,3S)-1-(benzenesulfinyl)-2-bromo-4,4-dimethylpent-1-en-3-ol?
The IUPAC name of (E,3S)-1-(benzenesulfinyl)-2-bromo-4,4-dimethylpent-1-en-3-ol (CID 101242295) is (E,3S)-1-(benzenesulfinyl)-2-bromo-4,4-dimethylpent-1-en-3-ol.
What is the SMILES notation for (E,3S)-1-(benzenesulfinyl)-2-bromo-4,4-dimethylpent-1-en-3-ol?
The canonical SMILES for (E,3S)-1-(benzenesulfinyl)-2-bromo-4,4-dimethylpent-1-en-3-ol is CC(C)(C)[C@H](O)/C(Br)=C\S(=O)c1ccccc1.
What is the InChIKey of (E,3S)-1-(benzenesulfinyl)-2-bromo-4,4-dimethylpent-1-en-3-ol?
The InChIKey is GVHUVMIETKOGOJ-YJRMDLGISA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-13(2,3)12(15)11(14)9-17(16)10-7-5-4-6-8-10/h4-9,12,15H,1-3H3/b11-9+/t12-,17?/m1/s1.
What are the key properties of (E,3S)-1-(benzenesulfinyl)-2-bromo-4,4-dimethylpent-1-en-3-ol?
(E,3S)-1-(benzenesulfinyl)-2-bromo-4,4-dimethylpent-1-en-3-ol has a molecular weight of 317.25 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-1-(benzenesulfinyl)-2-bromo-4,4-dimethylpent-1-en-3-ol is sourced from PubChem (CID 101242295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).