3-bromopropan-1-ol;3-methylsulfonylpropan-1-ol

C7H17BrO4S — CID 158693733

IUPAC3-bromopropan-1-ol;3-methylsulfonylpropan-1-ol
SMILESCS(=O)(=O)CCCO.OCCCBr
InChIInChI=1S/C4H10O3S.C3H7BrO/c1-8(6,7)4-2-3-5;4-2-1-3-5/h5H,2-4H2,1H3;5H,1-3H2
InChIKeyIGRCJFZQJSDGFR-UHFFFAOYSA-N
MW277.18 g/mol
LogP0.18
Rot. Bonds5

About 3-bromopropan-1-ol;3-methylsulfonylpropan-1-ol

3-bromopropan-1-ol;3-methylsulfonylpropan-1-ol (PubChem CID 158693733) has the molecular formula C7H17BrO4S and a molecular weight of 277.18 g/mol. Its IUPAC name is 3-bromopropan-1-ol;3-methylsulfonylpropan-1-ol.

Molecular Properties

Compound Name3-bromopropan-1-ol;3-methylsulfonylpropan-1-ol
PubChem CID158693733
Molecular FormulaC7H17BrO4S
Molecular Weight277.18 g/mol
Exact Mass276.00
IUPAC Name3-bromopropan-1-ol;3-methylsulfonylpropan-1-ol
SMILESCS(=O)(=O)CCCO.OCCCBr
InChIInChI=1S/C4H10O3S.C3H7BrO/c1-8(6,7)4-2-3-5;4-2-1-3-5/h5H,2-4H2,1H3;5H,1-3H2
InChIKeyIGRCJFZQJSDGFR-UHFFFAOYSA-N
XLogP0.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromopropan-1-ol;3-methylsulfonylpropan-1-ol?
The IUPAC name of 3-bromopropan-1-ol;3-methylsulfonylpropan-1-ol (CID 158693733) is 3-bromopropan-1-ol;3-methylsulfonylpropan-1-ol.
What is the SMILES notation for 3-bromopropan-1-ol;3-methylsulfonylpropan-1-ol?
The canonical SMILES for 3-bromopropan-1-ol;3-methylsulfonylpropan-1-ol is CS(=O)(=O)CCCO.OCCCBr.
What is the InChIKey of 3-bromopropan-1-ol;3-methylsulfonylpropan-1-ol?
The InChIKey is IGRCJFZQJSDGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3S.C3H7BrO/c1-8(6,7)4-2-3-5;4-2-1-3-5/h5H,2-4H2,1H3;5H,1-3H2.
What are the key properties of 3-bromopropan-1-ol;3-methylsulfonylpropan-1-ol?
3-bromopropan-1-ol;3-methylsulfonylpropan-1-ol has a molecular weight of 277.18 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropan-1-ol;3-methylsulfonylpropan-1-ol is sourced from PubChem (CID 158693733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).