3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol

C13H19BrO3S — CID 103706018

IUPAC3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol
SMILESCOc1cc(CSC(C)C(C)O)c(OC)cc1Br
InChIInChI=1S/C13H19BrO3S/c1-8(15)9(2)18-7-10-5-13(17-4)11(14)6-12(10)16-3/h5-6,8-9,15H,7H2,1-4H3
InChIKeyNQKBOIUFMSVCLO-UHFFFAOYSA-N
MW335.26 g/mol
LogP3.47
Rot. Bonds6

About 3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol

3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol (PubChem CID 103706018) has the molecular formula C13H19BrO3S and a molecular weight of 335.26 g/mol. Its IUPAC name is 3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol
PubChem CID103706018
Molecular FormulaC13H19BrO3S
Molecular Weight335.26 g/mol
Exact Mass334.02
IUPAC Name3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol
SMILESCOc1cc(CSC(C)C(C)O)c(OC)cc1Br
InChIInChI=1S/C13H19BrO3S/c1-8(15)9(2)18-7-10-5-13(17-4)11(14)6-12(10)16-3/h5-6,8-9,15H,7H2,1-4H3
InChIKeyNQKBOIUFMSVCLO-UHFFFAOYSA-N
XLogP3.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-4-(iodomethyl)-2,5-dimethoxybenzene
CID 64787018
3-[[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]methylsulfanyl]butan-2-ol
CID 107771545
[(2R)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-yl]azanium
CID 25271630
(2S)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine;hydrobromide
CID 102602641
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine
CID 43249544
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 43249092
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid
CID 60666746
1-amino-2-(4-bromo-2,5-dimethoxyphenyl)ethane-1,1-diol
CID 167477101
2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene
CID 107754272
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide
CID 168945007
1-bromo-4,5-dimethoxy-2-(2-methylpropyl)benzene
CID 138723532
1-(5-bromo-2-chloro-4-methoxyphenyl)propan-2-ol
CID 117448579

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol?
The IUPAC name of 3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol (CID 103706018) is 3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol.
What is the SMILES notation for 3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol?
The canonical SMILES for 3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol is COc1cc(CSC(C)C(C)O)c(OC)cc1Br.
What is the InChIKey of 3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol?
The InChIKey is NQKBOIUFMSVCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO3S/c1-8(15)9(2)18-7-10-5-13(17-4)11(14)6-12(10)16-3/h5-6,8-9,15H,7H2,1-4H3.
What are the key properties of 3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol?
3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol has a molecular weight of 335.26 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol is sourced from PubChem (CID 103706018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).