1-bromo-5-methylsulfinylpentane

C6H13BrOS — CID 130998357

IUPAC1-bromo-5-methylsulfinylpentane
SMILESCS(=O)CCCCCBr
InChIInChI=1S/C6H13BrOS/c1-9(8)6-4-2-3-5-7/h2-6H2,1H3
InChIKeyATDGQFMJFNZWKQ-UHFFFAOYSA-N
MW213.14 g/mol
LogP1.93
Rot. Bonds5

About 1-bromo-5-methylsulfinylpentane

1-bromo-5-methylsulfinylpentane (PubChem CID 130998357) has the molecular formula C6H13BrOS and a molecular weight of 213.14 g/mol. Its IUPAC name is 1-bromo-5-methylsulfinylpentane.

Molecular Properties

Compound Name1-bromo-5-methylsulfinylpentane
PubChem CID130998357
Molecular FormulaC6H13BrOS
Molecular Weight213.14 g/mol
Exact Mass211.99
IUPAC Name1-bromo-5-methylsulfinylpentane
SMILESCS(=O)CCCCCBr
InChIInChI=1S/C6H13BrOS/c1-9(8)6-4-2-3-5-7/h2-6H2,1H3
InChIKeyATDGQFMJFNZWKQ-UHFFFAOYSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.14
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-3-methanesulfonylpropane
CID 51892082
1-Bromo-4-methanesulfonylbutane
CID 54379860
1-Bromo-5-(ethanesulfonyl)pentane
CID 64208737
1-Bromo-3-methanesulfonylbutane
CID 165604524
1-Bromo-5-(methylsulfanyl)pentane
CID 13839965
1-Bromo-3-methylsulfinylpropane
CID 129923552
1-Bromo-3-ethylsulfinylpropane
CID 129923554
1-Bromo-3-propan-2-ylsulfinylpropane
CID 129986430
1-Bromo-3-propylsulfinylpropane
CID 129986431
1-Bromo-4-methanesulfinylbutane
CID 131147279
1-Bromo-4-propan-2-ylsulfinylbutane
CID 134927699
1-Bromo-5-ethylsulfinylpentane
CID 134927700

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-methylsulfinylpentane?
The IUPAC name of 1-bromo-5-methylsulfinylpentane (CID 130998357) is 1-bromo-5-methylsulfinylpentane.
What is the SMILES notation for 1-bromo-5-methylsulfinylpentane?
The canonical SMILES for 1-bromo-5-methylsulfinylpentane is CS(=O)CCCCCBr.
What is the InChIKey of 1-bromo-5-methylsulfinylpentane?
The InChIKey is ATDGQFMJFNZWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrOS/c1-9(8)6-4-2-3-5-7/h2-6H2,1H3.
What are the key properties of 1-bromo-5-methylsulfinylpentane?
1-bromo-5-methylsulfinylpentane has a molecular weight of 213.14 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-methylsulfinylpentane is sourced from PubChem (CID 130998357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).