1-bromo-5-tert-butylsulfinylpentane

C9H19BrOS — CID 134928013

IUPAC1-bromo-5-tert-butylsulfinylpentane
SMILESCC(C)(C)S(=O)CCCCCBr
InChIInChI=1S/C9H19BrOS/c1-9(2,3)12(11)8-6-4-5-7-10/h4-8H2,1-3H3
InChIKeyZCOHNHUYTYGXRX-UHFFFAOYSA-N
MW255.22 g/mol
LogP3.10
Rot. Bonds5

About 1-bromo-5-tert-butylsulfinylpentane

1-bromo-5-tert-butylsulfinylpentane (PubChem CID 134928013) has the molecular formula C9H19BrOS and a molecular weight of 255.22 g/mol. Its IUPAC name is 1-bromo-5-tert-butylsulfinylpentane.

Molecular Properties

Compound Name1-bromo-5-tert-butylsulfinylpentane
PubChem CID134928013
Molecular FormulaC9H19BrOS
Molecular Weight255.22 g/mol
Exact Mass254.03
IUPAC Name1-bromo-5-tert-butylsulfinylpentane
SMILESCC(C)(C)S(=O)CCCCCBr
InChIInChI=1S/C9H19BrOS/c1-9(2,3)12(11)8-6-4-5-7-10/h4-8H2,1-3H3
InChIKeyZCOHNHUYTYGXRX-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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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Related Compounds

(5-Bromopentyl)(tert-butyl)sulfane
CID 13839968
1-Bromo-3-ethylsulfinylpropane
CID 129923554
1-Bromo-3-propan-2-ylsulfinylpropane
CID 129986430
1-Bromo-3-propylsulfinylpropane
CID 129986431
1-Bromo-5-methylsulfinylpentane
CID 130998357
1-Bromo-4-propan-2-ylsulfinylbutane
CID 134927699
1-Bromo-5-ethylsulfinylpentane
CID 134927700
1-Bromo-6-ethylsulfinylhexane
CID 134928128
1-Bromo-4-ethylsulfinylbutane
CID 134928730
1-Bromo-6-propylsulfinylhexane
CID 134994328
1-Bromo-6-propan-2-ylsulfinylhexane
CID 134994429
1-Bromo-6-tert-butylsulfinylhexane
CID 134994526

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-tert-butylsulfinylpentane?
The IUPAC name of 1-bromo-5-tert-butylsulfinylpentane (CID 134928013) is 1-bromo-5-tert-butylsulfinylpentane.
What is the SMILES notation for 1-bromo-5-tert-butylsulfinylpentane?
The canonical SMILES for 1-bromo-5-tert-butylsulfinylpentane is CC(C)(C)S(=O)CCCCCBr.
What is the InChIKey of 1-bromo-5-tert-butylsulfinylpentane?
The InChIKey is ZCOHNHUYTYGXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrOS/c1-9(2,3)12(11)8-6-4-5-7-10/h4-8H2,1-3H3.
What are the key properties of 1-bromo-5-tert-butylsulfinylpentane?
1-bromo-5-tert-butylsulfinylpentane has a molecular weight of 255.22 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-tert-butylsulfinylpentane is sourced from PubChem (CID 134928013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).