1-bromo-4-propan-2-ylsulfinylbutane

C7H15BrOS — CID 134927699

IUPAC1-bromo-4-propan-2-ylsulfinylbutane
SMILESCC(C)S(=O)CCCCBr
InChIInChI=1S/C7H15BrOS/c1-7(2)10(9)6-4-3-5-8/h7H,3-6H2,1-2H3
InChIKeyUJUWTNPGFRHIDW-UHFFFAOYSA-N
MW227.17 g/mol
LogP2.32
Rot. Bonds5

About 1-bromo-4-propan-2-ylsulfinylbutane

1-bromo-4-propan-2-ylsulfinylbutane (PubChem CID 134927699) has the molecular formula C7H15BrOS and a molecular weight of 227.17 g/mol. Its IUPAC name is 1-bromo-4-propan-2-ylsulfinylbutane.

Molecular Properties

Compound Name1-bromo-4-propan-2-ylsulfinylbutane
PubChem CID134927699
Molecular FormulaC7H15BrOS
Molecular Weight227.17 g/mol
Exact Mass226.00
IUPAC Name1-bromo-4-propan-2-ylsulfinylbutane
SMILESCC(C)S(=O)CCCCBr
InChIInChI=1S/C7H15BrOS/c1-7(2)10(9)6-4-3-5-8/h7H,3-6H2,1-2H3
InChIKeyUJUWTNPGFRHIDW-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 52.32
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-3-(ethylsulfanyl)propane
CID 13124164
1-Bromo-3-(propylthio)propane
CID 15158815
1-Bromo-4-(ethylsulfanyl)butane
CID 43445853
1-Bromo-3-methylsulfinylpropane
CID 129923552
(1-Bromo-ethanesulfinyl)-ethane
CID 555949
2-Bromo-1-(butylsulfonyl)ethane
CID 12518288
Propane, 1-bromo-3-[(1-methylethyl)thio]-
CID 13839964
1-Bromo-4-propylsulfanylbutane
CID 43445847

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-propan-2-ylsulfinylbutane?
The IUPAC name of 1-bromo-4-propan-2-ylsulfinylbutane (CID 134927699) is 1-bromo-4-propan-2-ylsulfinylbutane.
What is the SMILES notation for 1-bromo-4-propan-2-ylsulfinylbutane?
The canonical SMILES for 1-bromo-4-propan-2-ylsulfinylbutane is CC(C)S(=O)CCCCBr.
What is the InChIKey of 1-bromo-4-propan-2-ylsulfinylbutane?
The InChIKey is UJUWTNPGFRHIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrOS/c1-7(2)10(9)6-4-3-5-8/h7H,3-6H2,1-2H3.
What are the key properties of 1-bromo-4-propan-2-ylsulfinylbutane?
1-bromo-4-propan-2-ylsulfinylbutane has a molecular weight of 227.17 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-propan-2-ylsulfinylbutane is sourced from PubChem (CID 134927699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).