(E)-4-(benzenesulfinyl)-3-bromo-2-methyloct-3-en-2-ol

C15H21BrO2S — CID 134935513

IUPAC(E)-4-(benzenesulfinyl)-3-bromo-2-methyloct-3-en-2-ol
SMILESCCCC/C(=C(\Br)C(C)(C)O)S(=O)c1ccccc1
InChIInChI=1S/C15H21BrO2S/c1-4-5-11-13(14(16)15(2,3)17)19(18)12-9-7-6-8-10-12/h6-10,17H,4-5,11H2,1-3H3/b14-13+
InChIKeyNLRPWGJWDKQMPZ-BUHFOSPRSA-N
MW345.30 g/mol
LogP4.36
Rot. Bonds6

About (E)-4-(benzenesulfinyl)-3-bromo-2-methyloct-3-en-2-ol

(E)-4-(benzenesulfinyl)-3-bromo-2-methyloct-3-en-2-ol (PubChem CID 134935513) has the molecular formula C15H21BrO2S and a molecular weight of 345.30 g/mol. Its IUPAC name is (E)-4-(benzenesulfinyl)-3-bromo-2-methyloct-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-(benzenesulfinyl)-3-bromo-2-methyloct-3-en-2-ol
PubChem CID134935513
Molecular FormulaC15H21BrO2S
Molecular Weight345.30 g/mol
Exact Mass344.04
IUPAC Name(E)-4-(benzenesulfinyl)-3-bromo-2-methyloct-3-en-2-ol
SMILESCCCC/C(=C(\Br)C(C)(C)O)S(=O)c1ccccc1
InChIInChI=1S/C15H21BrO2S/c1-4-5-11-13(14(16)15(2,3)17)19(18)12-9-7-6-8-10-12/h6-10,17H,4-5,11H2,1-3H3/b14-13+
InChIKeyNLRPWGJWDKQMPZ-BUHFOSPRSA-N
XLogP4.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-3-(phenylthio)-3,4-pentadien-2-ol
CID 373327
2,7-Dimethyl-3-(phenylsulfanyl)-3-octen-5-yne-2,7-diol
CID 1727745
(2Z)-6-(benzenesulfinyl)octa-2,6,7-trien-1-ol
CID 11195996
(Z)-2-bromo-3-methyl-1-phenylsulfanylpent-1-en-3-ol
CID 11231510
(Z)-2-bromo-3-ethyl-1-phenylsulfanylpent-1-en-3-ol
CID 11266584
(Z)-2-bromo-3-phenylsulfanylbut-2-en-1-ol
CID 11414252
(Z)-3-bromo-2-methyl-4-phenylsulfanylbut-3-en-2-ol
CID 11471287
(Z)-2-bromo-3-phenylsulfanylhept-2-en-1-ol
CID 11738154
2-Methyl-3-(phenylsulfanyl)but-3-en-2-ol
CID 12923800
2,5-Dimethyl-3-phenylsulfanylhexa-3,4-dien-2-ol
CID 13171781
3-Bromo-2,2,5,5-tetramethyl-4-phenylsulfanylfuran
CID 13171793
(Z)-4-(benzenesulfinyl)-2-methyloct-3-en-2-ol
CID 49794578

Frequently Asked Questions

What is the IUPAC name of (E)-4-(benzenesulfinyl)-3-bromo-2-methyloct-3-en-2-ol?
The IUPAC name of (E)-4-(benzenesulfinyl)-3-bromo-2-methyloct-3-en-2-ol (CID 134935513) is (E)-4-(benzenesulfinyl)-3-bromo-2-methyloct-3-en-2-ol.
What is the SMILES notation for (E)-4-(benzenesulfinyl)-3-bromo-2-methyloct-3-en-2-ol?
The canonical SMILES for (E)-4-(benzenesulfinyl)-3-bromo-2-methyloct-3-en-2-ol is CCCC/C(=C(\Br)C(C)(C)O)S(=O)c1ccccc1.
What is the InChIKey of (E)-4-(benzenesulfinyl)-3-bromo-2-methyloct-3-en-2-ol?
The InChIKey is NLRPWGJWDKQMPZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C15H21BrO2S/c1-4-5-11-13(14(16)15(2,3)17)19(18)12-9-7-6-8-10-12/h6-10,17H,4-5,11H2,1-3H3/b14-13+.
What are the key properties of (E)-4-(benzenesulfinyl)-3-bromo-2-methyloct-3-en-2-ol?
(E)-4-(benzenesulfinyl)-3-bromo-2-methyloct-3-en-2-ol has a molecular weight of 345.30 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(benzenesulfinyl)-3-bromo-2-methyloct-3-en-2-ol is sourced from PubChem (CID 134935513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).