1-bromo-6-tert-butylsulfinylhexane

C10H21BrOS — CID 134994526

IUPAC1-bromo-6-tert-butylsulfinylhexane
SMILESCC(C)(C)S(=O)CCCCCCBr
InChIInChI=1S/C10H21BrOS/c1-10(2,3)13(12)9-7-5-4-6-8-11/h4-9H2,1-3H3
InChIKeyCIZCGDOMVFBRLX-UHFFFAOYSA-N
MW269.25 g/mol
LogP3.49
Rot. Bonds6

About 1-bromo-6-tert-butylsulfinylhexane

1-bromo-6-tert-butylsulfinylhexane (PubChem CID 134994526) has the molecular formula C10H21BrOS and a molecular weight of 269.25 g/mol. Its IUPAC name is 1-bromo-6-tert-butylsulfinylhexane.

Molecular Properties

Compound Name1-bromo-6-tert-butylsulfinylhexane
PubChem CID134994526
Molecular FormulaC10H21BrOS
Molecular Weight269.25 g/mol
Exact Mass268.05
IUPAC Name1-bromo-6-tert-butylsulfinylhexane
SMILESCC(C)(C)S(=O)CCCCCCBr
InChIInChI=1S/C10H21BrOS/c1-10(2,3)13(12)9-7-5-4-6-8-11/h4-9H2,1-3H3
InChIKeyCIZCGDOMVFBRLX-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 53.49
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-6-tert-butylsulfanylhexane
CID 134882579
1-Bromo-5-ethylsulfinylpentane
CID 134927700
1-Bromo-5-tert-butylsulfinylpentane
CID 134928013
1-Bromo-6-ethylsulfinylhexane
CID 134928128
1-Bromo-6-propylsulfinylhexane
CID 134994328
1-Bromo-6-propan-2-ylsulfinylhexane
CID 134994429
2-(3-Bromopropylsulfinyl)-2-methylpropane
CID 134994760
1-Bromo-5-propan-2-ylsulfinylpentane
CID 134994903
1-Bromo-5-propylsulfinylpentane
CID 134994991
1-Bromo-4-tert-butylsulfinylbutane
CID 134995337
1-Bromo-6-methylsulfinylhexane
CID 134995415
1-Bromo-10-pentylsulfinyldecane
CID 18679827

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-tert-butylsulfinylhexane?
The IUPAC name of 1-bromo-6-tert-butylsulfinylhexane (CID 134994526) is 1-bromo-6-tert-butylsulfinylhexane.
What is the SMILES notation for 1-bromo-6-tert-butylsulfinylhexane?
The canonical SMILES for 1-bromo-6-tert-butylsulfinylhexane is CC(C)(C)S(=O)CCCCCCBr.
What is the InChIKey of 1-bromo-6-tert-butylsulfinylhexane?
The InChIKey is CIZCGDOMVFBRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrOS/c1-10(2,3)13(12)9-7-5-4-6-8-11/h4-9H2,1-3H3.
What are the key properties of 1-bromo-6-tert-butylsulfinylhexane?
1-bromo-6-tert-butylsulfinylhexane has a molecular weight of 269.25 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-tert-butylsulfinylhexane is sourced from PubChem (CID 134994526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).