1-bromo-2-(propylsulfanylmethyl)butane

C8H17BrS — CID 65000454

IUPAC1-bromo-2-(propylsulfanylmethyl)butane
SMILESCCCSCC(CC)CBr
InChIInChI=1S/C8H17BrS/c1-3-5-10-7-8(4-2)6-9/h8H,3-7H2,1-2H3
InChIKeyJMXCVRJBWGUQCT-UHFFFAOYSA-N
MW225.19 g/mol
LogP3.55
Rot. Bonds6

About 1-bromo-2-(propylsulfanylmethyl)butane

1-bromo-2-(propylsulfanylmethyl)butane (PubChem CID 65000454) has the molecular formula C8H17BrS and a molecular weight of 225.19 g/mol. Its IUPAC name is 1-bromo-2-(propylsulfanylmethyl)butane.

Molecular Properties

Compound Name1-bromo-2-(propylsulfanylmethyl)butane
PubChem CID65000454
Molecular FormulaC8H17BrS
Molecular Weight225.19 g/mol
Exact Mass224.02
IUPAC Name1-bromo-2-(propylsulfanylmethyl)butane
SMILESCCCSCC(CC)CBr
InChIInChI=1S/C8H17BrS/c1-3-5-10-7-8(4-2)6-9/h8H,3-7H2,1-2H3
InChIKeyJMXCVRJBWGUQCT-UHFFFAOYSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 53.55
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-2-(3-methylbutylsulfanylmethyl)butane
CID 107746956
3-(butylsulfanylmethyl)heptane
CID 54216540
1-bromo-2-(2-methylpropylsulfanylmethyl)pentane
CID 65011513
2-(bromomethyl)butylsulfanylcyclopentane
CID 65000270
(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
CID 92525109
(2S)-2-(bromomethyl)butan-1-ol
CID 142696213
3-(2-ethylhexylsulfanyl)propan-1-amine
CID 66218302
2-[2-(bromomethyl)butylsulfanyl]pyrimidine
CID 65000205
3-methyl-1-propylsulfanylbutan-2-amine
CID 65128665
3-(bromomethyl)-5-methyloctane
CID 66041043
4-[2-(bromomethyl)butylsulfanyl]oxane
CID 65000210
1-[2,3-bis(propylsulfanyl)propylsulfanyl]butane
CID 58986862

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(propylsulfanylmethyl)butane?
The IUPAC name of 1-bromo-2-(propylsulfanylmethyl)butane (CID 65000454) is 1-bromo-2-(propylsulfanylmethyl)butane.
What is the SMILES notation for 1-bromo-2-(propylsulfanylmethyl)butane?
The canonical SMILES for 1-bromo-2-(propylsulfanylmethyl)butane is CCCSCC(CC)CBr.
What is the InChIKey of 1-bromo-2-(propylsulfanylmethyl)butane?
The InChIKey is JMXCVRJBWGUQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrS/c1-3-5-10-7-8(4-2)6-9/h8H,3-7H2,1-2H3.
What are the key properties of 1-bromo-2-(propylsulfanylmethyl)butane?
1-bromo-2-(propylsulfanylmethyl)butane has a molecular weight of 225.19 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(propylsulfanylmethyl)butane is sourced from PubChem (CID 65000454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).