4-bromo-2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butan-1-ol

C13H23BrOS2 — CID 46215749

IUPAC4-bromo-2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butan-1-ol
SMILESCC(C)=CC1(C(O)C(C)CCBr)SCCCS1
InChIInChI=1S/C13H23BrOS2/c1-10(2)9-13(16-7-4-8-17-13)12(15)11(3)5-6-14/h9,11-12,15H,4-8H2,1-3H3
InChIKeyCPSMTACWMZSZPG-UHFFFAOYSA-N
MW339.36 g/mol
LogP4.30
Rot. Bonds5

About 4-bromo-2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butan-1-ol

4-bromo-2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butan-1-ol (PubChem CID 46215749) has the molecular formula C13H23BrOS2 and a molecular weight of 339.36 g/mol. Its IUPAC name is 4-bromo-2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butan-1-ol.

Molecular Properties

Compound Name4-bromo-2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butan-1-ol
PubChem CID46215749
Molecular FormulaC13H23BrOS2
Molecular Weight339.36 g/mol
Exact Mass338.04
IUPAC Name4-bromo-2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butan-1-ol
SMILESCC(C)=CC1(C(O)C(C)CCBr)SCCCS1
InChIInChI=1S/C13H23BrOS2/c1-10(2)9-13(16-7-4-8-17-13)12(15)11(3)5-6-14/h9,11-12,15H,4-8H2,1-3H3
InChIKeyCPSMTACWMZSZPG-UHFFFAOYSA-N
XLogP4.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-1-(1,3-dithian-2-ylidene)-3,7-dimethyloct-6-en-4-ol
CID 11086915
4-Bromo-2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butan-2-ol
CID 46215596
2-Methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,4-diol
CID 46215598
(E,2R,3S)-2-(2-prop-2-enyl-1,3-dithian-2-yl)hept-5-en-3-ol
CID 122372800

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butan-1-ol?
The IUPAC name of 4-bromo-2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butan-1-ol (CID 46215749) is 4-bromo-2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butan-1-ol.
What is the SMILES notation for 4-bromo-2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butan-1-ol?
The canonical SMILES for 4-bromo-2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butan-1-ol is CC(C)=CC1(C(O)C(C)CCBr)SCCCS1.
What is the InChIKey of 4-bromo-2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butan-1-ol?
The InChIKey is CPSMTACWMZSZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrOS2/c1-10(2)9-13(16-7-4-8-17-13)12(15)11(3)5-6-14/h9,11-12,15H,4-8H2,1-3H3.
What are the key properties of 4-bromo-2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butan-1-ol?
4-bromo-2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butan-1-ol has a molecular weight of 339.36 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butan-1-ol is sourced from PubChem (CID 46215749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).