1-bromo-6-propan-2-ylsulfinylhexane

C9H19BrOS — CID 134994429

IUPAC1-bromo-6-propan-2-ylsulfinylhexane
SMILESCC(C)S(=O)CCCCCCBr
InChIInChI=1S/C9H19BrOS/c1-9(2)12(11)8-6-4-3-5-7-10/h9H,3-8H2,1-2H3
InChIKeyYKDRHSHQAKRLBR-UHFFFAOYSA-N
MW255.22 g/mol
LogP3.10
Rot. Bonds7

About 1-bromo-6-propan-2-ylsulfinylhexane

1-bromo-6-propan-2-ylsulfinylhexane (PubChem CID 134994429) has the molecular formula C9H19BrOS and a molecular weight of 255.22 g/mol. Its IUPAC name is 1-bromo-6-propan-2-ylsulfinylhexane.

Molecular Properties

Compound Name1-bromo-6-propan-2-ylsulfinylhexane
PubChem CID134994429
Molecular FormulaC9H19BrOS
Molecular Weight255.22 g/mol
Exact Mass254.03
IUPAC Name1-bromo-6-propan-2-ylsulfinylhexane
SMILESCC(C)S(=O)CCCCCCBr
InChIInChI=1S/C9H19BrOS/c1-9(2)12(11)8-6-4-3-5-7-10/h9H,3-8H2,1-2H3
InChIKeyYKDRHSHQAKRLBR-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-propan-2-ylsulfinylhexane?
The IUPAC name of 1-bromo-6-propan-2-ylsulfinylhexane (CID 134994429) is 1-bromo-6-propan-2-ylsulfinylhexane.
What is the SMILES notation for 1-bromo-6-propan-2-ylsulfinylhexane?
The canonical SMILES for 1-bromo-6-propan-2-ylsulfinylhexane is CC(C)S(=O)CCCCCCBr.
What is the InChIKey of 1-bromo-6-propan-2-ylsulfinylhexane?
The InChIKey is YKDRHSHQAKRLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrOS/c1-9(2)12(11)8-6-4-3-5-7-10/h9H,3-8H2,1-2H3.
What are the key properties of 1-bromo-6-propan-2-ylsulfinylhexane?
1-bromo-6-propan-2-ylsulfinylhexane has a molecular weight of 255.22 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-propan-2-ylsulfinylhexane is sourced from PubChem (CID 134994429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).