1-bromo-2-(propan-2-ylsulfonylmethyl)pentane

C9H19BrO2S — CID 65013509

IUPAC1-bromo-2-(propan-2-ylsulfonylmethyl)pentane
SMILESCCCC(CBr)CS(=O)(=O)C(C)C
InChIInChI=1S/C9H19BrO2S/c1-4-5-9(6-10)7-13(11,12)8(2)3/h8-9H,4-7H2,1-3H3
InChIKeyCZNXVBQORUXSTK-UHFFFAOYSA-N
MW271.22 g/mol
LogP2.62
Rot. Bonds6

About 1-bromo-2-(propan-2-ylsulfonylmethyl)pentane

1-bromo-2-(propan-2-ylsulfonylmethyl)pentane (PubChem CID 65013509) has the molecular formula C9H19BrO2S and a molecular weight of 271.22 g/mol. Its IUPAC name is 1-bromo-2-(propan-2-ylsulfonylmethyl)pentane.

Molecular Properties

Compound Name1-bromo-2-(propan-2-ylsulfonylmethyl)pentane
PubChem CID65013509
Molecular FormulaC9H19BrO2S
Molecular Weight271.22 g/mol
Exact Mass270.03
IUPAC Name1-bromo-2-(propan-2-ylsulfonylmethyl)pentane
SMILESCCCC(CBr)CS(=O)(=O)C(C)C
InChIInChI=1S/C9H19BrO2S/c1-4-5-9(6-10)7-13(11,12)8(2)3/h8-9H,4-7H2,1-3H3
InChIKeyCZNXVBQORUXSTK-UHFFFAOYSA-N
XLogP2.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-bromo-2-(propan-2-ylsulfonylmethyl)pentane?
The IUPAC name of 1-bromo-2-(propan-2-ylsulfonylmethyl)pentane (CID 65013509) is 1-bromo-2-(propan-2-ylsulfonylmethyl)pentane.
What is the SMILES notation for 1-bromo-2-(propan-2-ylsulfonylmethyl)pentane?
The canonical SMILES for 1-bromo-2-(propan-2-ylsulfonylmethyl)pentane is CCCC(CBr)CS(=O)(=O)C(C)C.
What is the InChIKey of 1-bromo-2-(propan-2-ylsulfonylmethyl)pentane?
The InChIKey is CZNXVBQORUXSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO2S/c1-4-5-9(6-10)7-13(11,12)8(2)3/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-bromo-2-(propan-2-ylsulfonylmethyl)pentane?
1-bromo-2-(propan-2-ylsulfonylmethyl)pentane has a molecular weight of 271.22 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(propan-2-ylsulfonylmethyl)pentane is sourced from PubChem (CID 65013509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).