(Z)-3-bromo-2-methyl-4-phenylsulfanylbut-3-en-2-ol

C11H13BrOS — CID 11471287

IUPAC(Z)-3-bromo-2-methyl-4-phenylsulfanylbut-3-en-2-ol
SMILESCC(C)(O)/C(Br)=C/Sc1ccccc1
InChIInChI=1S/C11H13BrOS/c1-11(2,13)10(12)8-14-9-6-4-3-5-7-9/h3-8,13H,1-2H3/b10-8-
InChIKeyAVZBYGYRZWCLFC-NTMALXAHSA-N
MW273.19 g/mol
LogP3.79
Rot. Bonds3

About (Z)-3-bromo-2-methyl-4-phenylsulfanylbut-3-en-2-ol

(Z)-3-bromo-2-methyl-4-phenylsulfanylbut-3-en-2-ol (PubChem CID 11471287) has the molecular formula C11H13BrOS and a molecular weight of 273.19 g/mol. Its IUPAC name is (Z)-3-bromo-2-methyl-4-phenylsulfanylbut-3-en-2-ol.

Molecular Properties

Compound Name(Z)-3-bromo-2-methyl-4-phenylsulfanylbut-3-en-2-ol
PubChem CID11471287
Molecular FormulaC11H13BrOS
Molecular Weight273.19 g/mol
Exact Mass271.99
IUPAC Name(Z)-3-bromo-2-methyl-4-phenylsulfanylbut-3-en-2-ol
SMILESCC(C)(O)/C(Br)=C/Sc1ccccc1
InChIInChI=1S/C11H13BrOS/c1-11(2,13)10(12)8-14-9-6-4-3-5-7-9/h3-8,13H,1-2H3/b10-8-
InChIKeyAVZBYGYRZWCLFC-NTMALXAHSA-N
XLogP3.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol
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1-(3-Fluorophenyl)sulfanyl-2-methylpropan-2-ol
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1-(3-Bromo-2-fluorophenyl)sulfanyl-2-methylpropan-2-ol
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2-Methyl-1-phenylsulfanylbut-3-en-2-ol
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Frequently Asked Questions

What is the IUPAC name of (Z)-3-bromo-2-methyl-4-phenylsulfanylbut-3-en-2-ol?
The IUPAC name of (Z)-3-bromo-2-methyl-4-phenylsulfanylbut-3-en-2-ol (CID 11471287) is (Z)-3-bromo-2-methyl-4-phenylsulfanylbut-3-en-2-ol.
What is the SMILES notation for (Z)-3-bromo-2-methyl-4-phenylsulfanylbut-3-en-2-ol?
The canonical SMILES for (Z)-3-bromo-2-methyl-4-phenylsulfanylbut-3-en-2-ol is CC(C)(O)/C(Br)=C/Sc1ccccc1.
What is the InChIKey of (Z)-3-bromo-2-methyl-4-phenylsulfanylbut-3-en-2-ol?
The InChIKey is AVZBYGYRZWCLFC-NTMALXAHSA-N. The full InChI is InChI=1S/C11H13BrOS/c1-11(2,13)10(12)8-14-9-6-4-3-5-7-9/h3-8,13H,1-2H3/b10-8-.
What are the key properties of (Z)-3-bromo-2-methyl-4-phenylsulfanylbut-3-en-2-ol?
(Z)-3-bromo-2-methyl-4-phenylsulfanylbut-3-en-2-ol has a molecular weight of 273.19 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-bromo-2-methyl-4-phenylsulfanylbut-3-en-2-ol is sourced from PubChem (CID 11471287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).