2-(4-bromobutylsulfanyl)-3-methylbutane

C9H19BrS — CID 107746902

IUPAC2-(4-bromobutylsulfanyl)-3-methylbutane
SMILESCC(C)C(C)SCCCCBr
InChIInChI=1S/C9H19BrS/c1-8(2)9(3)11-7-5-4-6-10/h8-9H,4-7H2,1-3H3
InChIKeyLSXBZHIXIVJPFO-UHFFFAOYSA-N
MW239.22 g/mol
LogP3.94
Rot. Bonds6

About 2-(4-bromobutylsulfanyl)-3-methylbutane

2-(4-bromobutylsulfanyl)-3-methylbutane (PubChem CID 107746902) has the molecular formula C9H19BrS and a molecular weight of 239.22 g/mol. Its IUPAC name is 2-(4-bromobutylsulfanyl)-3-methylbutane.

Molecular Properties

Compound Name2-(4-bromobutylsulfanyl)-3-methylbutane
PubChem CID107746902
Molecular FormulaC9H19BrS
Molecular Weight239.22 g/mol
Exact Mass238.04
IUPAC Name2-(4-bromobutylsulfanyl)-3-methylbutane
SMILESCC(C)C(C)SCCCCBr
InChIInChI=1S/C9H19BrS/c1-8(2)9(3)11-7-5-4-6-10/h8-9H,4-7H2,1-3H3
InChIKeyLSXBZHIXIVJPFO-UHFFFAOYSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 53.94
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

2,2-dimethyl-6-(3-methylbutan-2-ylsulfanyl)hexanenitrile
CID 106832432
2-amino-2-methyl-6-(3-methylbutan-2-ylsulfanyl)hexan-1-ol
CID 107764728
1-bromo-8-hexylsulfanyloctane
CID 19830738
1-bromo-3-methyl-2-(3-methylbutan-2-ylsulfanylmethyl)butane
CID 107746900
N-methyl-2-pentylsulfanylpentan-3-amine
CID 107763027
2-amino-2-methyl-5-(3-methylbutan-2-ylsulfanyl)pentanenitrile
CID 107755001
3-methyl-N-[2-(3-methylbutan-2-ylsulfanyl)ethyl]butan-2-amine
CID 107757318
3-(4-hydroxybutylsulfanyl)butan-2-ol
CID 107771373
1-(6-bromohexoxysulfanyloxy)-1-heptylsulfanyloctane
CID 170743171
1-bromo-4-propylsulfanylbutane
CID 43445847
methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate
CID 107755841
2-butan-2-ylsulfanyl-3-butylsulfanylbutane
CID 173286004

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutylsulfanyl)-3-methylbutane?
The IUPAC name of 2-(4-bromobutylsulfanyl)-3-methylbutane (CID 107746902) is 2-(4-bromobutylsulfanyl)-3-methylbutane.
What is the SMILES notation for 2-(4-bromobutylsulfanyl)-3-methylbutane?
The canonical SMILES for 2-(4-bromobutylsulfanyl)-3-methylbutane is CC(C)C(C)SCCCCBr.
What is the InChIKey of 2-(4-bromobutylsulfanyl)-3-methylbutane?
The InChIKey is LSXBZHIXIVJPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrS/c1-8(2)9(3)11-7-5-4-6-10/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-(4-bromobutylsulfanyl)-3-methylbutane?
2-(4-bromobutylsulfanyl)-3-methylbutane has a molecular weight of 239.22 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutylsulfanyl)-3-methylbutane is sourced from PubChem (CID 107746902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).