1-bromo-3-(2-methylsulfonylethylsulfanyl)propan-2-ol

C6H13BrO3S2 — CID 112561069

IUPAC1-bromo-3-(2-methylsulfonylethylsulfanyl)propan-2-ol
SMILESCS(=O)(=O)CCSCC(O)CBr
InChIInChI=1S/C6H13BrO3S2/c1-12(9,10)3-2-11-5-6(8)4-7/h6,8H,2-5H2,1H3
InChIKeyAYVPDNJYOXTETN-UHFFFAOYSA-N
MW277.21 g/mol
LogP0.52
Rot. Bonds6

About 1-bromo-3-(2-methylsulfonylethylsulfanyl)propan-2-ol

1-bromo-3-(2-methylsulfonylethylsulfanyl)propan-2-ol (PubChem CID 112561069) has the molecular formula C6H13BrO3S2 and a molecular weight of 277.21 g/mol. Its IUPAC name is 1-bromo-3-(2-methylsulfonylethylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-(2-methylsulfonylethylsulfanyl)propan-2-ol
PubChem CID112561069
Molecular FormulaC6H13BrO3S2
Molecular Weight277.21 g/mol
Exact Mass275.95
IUPAC Name1-bromo-3-(2-methylsulfonylethylsulfanyl)propan-2-ol
SMILESCS(=O)(=O)CCSCC(O)CBr
InChIInChI=1S/C6H13BrO3S2/c1-12(9,10)3-2-11-5-6(8)4-7/h6,8H,2-5H2,1H3
InChIKeyAYVPDNJYOXTETN-UHFFFAOYSA-N
XLogP0.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-methylsulfonylethylsulfanyl)propan-2-ol?
The IUPAC name of 1-bromo-3-(2-methylsulfonylethylsulfanyl)propan-2-ol (CID 112561069) is 1-bromo-3-(2-methylsulfonylethylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-bromo-3-(2-methylsulfonylethylsulfanyl)propan-2-ol?
The canonical SMILES for 1-bromo-3-(2-methylsulfonylethylsulfanyl)propan-2-ol is CS(=O)(=O)CCSCC(O)CBr.
What is the InChIKey of 1-bromo-3-(2-methylsulfonylethylsulfanyl)propan-2-ol?
The InChIKey is AYVPDNJYOXTETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrO3S2/c1-12(9,10)3-2-11-5-6(8)4-7/h6,8H,2-5H2,1H3.
What are the key properties of 1-bromo-3-(2-methylsulfonylethylsulfanyl)propan-2-ol?
1-bromo-3-(2-methylsulfonylethylsulfanyl)propan-2-ol has a molecular weight of 277.21 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-methylsulfonylethylsulfanyl)propan-2-ol is sourced from PubChem (CID 112561069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).