1-bromo-4-propan-2-ylsulfanylbutane

C7H15BrS — CID 60874580

IUPAC1-bromo-4-propan-2-ylsulfanylbutane
SMILESCC(C)SCCCCBr
InChIInChI=1S/C7H15BrS/c1-7(2)9-6-4-3-5-8/h7H,3-6H2,1-2H3
InChIKeyHOFBSGFWIXENFX-UHFFFAOYSA-N
MW211.17 g/mol
LogP3.30
Rot. Bonds5

About 1-bromo-4-propan-2-ylsulfanylbutane

1-bromo-4-propan-2-ylsulfanylbutane (PubChem CID 60874580) has the molecular formula C7H15BrS and a molecular weight of 211.17 g/mol. Its IUPAC name is 1-bromo-4-propan-2-ylsulfanylbutane.

Molecular Properties

Compound Name1-bromo-4-propan-2-ylsulfanylbutane
PubChem CID60874580
Molecular FormulaC7H15BrS
Molecular Weight211.17 g/mol
Exact Mass210.01
IUPAC Name1-bromo-4-propan-2-ylsulfanylbutane
SMILESCC(C)SCCCCBr
InChIInChI=1S/C7H15BrS/c1-7(2)9-6-4-3-5-8/h7H,3-6H2,1-2H3
InChIKeyHOFBSGFWIXENFX-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 53.30
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-(tert-butylsulfanyl)propane
CID 15323068
1-Bromo-3-(methylsulfanyl)propane
CID 11446563
1-Bromo-2-(ethylsulfanyl)ethane
CID 245296
2-((2-Bromoethyl)sulfanyl)-2-methylpropane
CID 43445846
1-Bromo-3-(ethylsulfanyl)propane
CID 13124164
1-Bromo-5-(methylsulfanyl)pentane
CID 13839965
1-Bromo-5-(ethylsulfanyl)pentane
CID 13839966
1-Bromo-6-(methylsulfanyl)hexane
CID 14312893
1-Bromo-4-(methylsulfanyl)butane
CID 14372576
1-Bromo-3-(propylthio)propane
CID 15158815
1-Bromo-4-(tert-butylsulfanyl)butane
CID 43445845
1-Bromo-4-(ethylsulfanyl)butane
CID 43445853

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-propan-2-ylsulfanylbutane?
The IUPAC name of 1-bromo-4-propan-2-ylsulfanylbutane (CID 60874580) is 1-bromo-4-propan-2-ylsulfanylbutane.
What is the SMILES notation for 1-bromo-4-propan-2-ylsulfanylbutane?
The canonical SMILES for 1-bromo-4-propan-2-ylsulfanylbutane is CC(C)SCCCCBr.
What is the InChIKey of 1-bromo-4-propan-2-ylsulfanylbutane?
The InChIKey is HOFBSGFWIXENFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrS/c1-7(2)9-6-4-3-5-8/h7H,3-6H2,1-2H3.
What are the key properties of 1-bromo-4-propan-2-ylsulfanylbutane?
1-bromo-4-propan-2-ylsulfanylbutane has a molecular weight of 211.17 g/mol, XLogP of 3.30, 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-ylsulfanylbutane is sourced from PubChem (CID 60874580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).