8-bromo-2-butylsulfanyl-3-methyloct-1-ene

C13H25BrS — CID 130461837

IUPAC8-bromo-2-butylsulfanyl-3-methyloct-1-ene
SMILESC=C(SCCCC)C(C)CCCCCBr
InChIInChI=1S/C13H25BrS/c1-4-5-11-15-13(3)12(2)9-7-6-8-10-14/h12H,3-11H2,1-2H3
InChIKeyGBLORHUJBOZRQS-UHFFFAOYSA-N
MW293.31 g/mol
LogP5.62
Rot. Bonds10

About 8-bromo-2-butylsulfanyl-3-methyloct-1-ene

8-bromo-2-butylsulfanyl-3-methyloct-1-ene (PubChem CID 130461837) has the molecular formula C13H25BrS and a molecular weight of 293.31 g/mol. Its IUPAC name is 8-bromo-2-butylsulfanyl-3-methyloct-1-ene.

Molecular Properties

Compound Name8-bromo-2-butylsulfanyl-3-methyloct-1-ene
PubChem CID130461837
Molecular FormulaC13H25BrS
Molecular Weight293.31 g/mol
Exact Mass292.09
IUPAC Name8-bromo-2-butylsulfanyl-3-methyloct-1-ene
SMILESC=C(SCCCC)C(C)CCCCCBr
InChIInChI=1S/C13H25BrS/c1-4-5-11-15-13(3)12(2)9-7-6-8-10-14/h12H,3-11H2,1-2H3
InChIKeyGBLORHUJBOZRQS-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.31
LogP ≤ 55.62
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-Methyl-3-methylidene-6-propan-2-ylsulfanylheptane
CID 132186990
(3R)-2-(dibromomethyl)-3-(ethylsulfanylmethyl)hex-1-ene
CID 146556904
2-Bromo-3-hexyl-2,3-dihydrothiophene
CID 147988051
2,6-Dimethyl-5-methylidene-2-propan-2-ylsulfanylheptane
CID 155207286
4-(Bromomethyl)-7-(methylsulfanyl)hept-1-ene
CID 165442981
4-(Bromomethyl)-7-(ethylsulfanyl)hept-1-ene
CID 165871597

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-butylsulfanyl-3-methyloct-1-ene?
The IUPAC name of 8-bromo-2-butylsulfanyl-3-methyloct-1-ene (CID 130461837) is 8-bromo-2-butylsulfanyl-3-methyloct-1-ene.
What is the SMILES notation for 8-bromo-2-butylsulfanyl-3-methyloct-1-ene?
The canonical SMILES for 8-bromo-2-butylsulfanyl-3-methyloct-1-ene is C=C(SCCCC)C(C)CCCCCBr.
What is the InChIKey of 8-bromo-2-butylsulfanyl-3-methyloct-1-ene?
The InChIKey is GBLORHUJBOZRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrS/c1-4-5-11-15-13(3)12(2)9-7-6-8-10-14/h12H,3-11H2,1-2H3.
What are the key properties of 8-bromo-2-butylsulfanyl-3-methyloct-1-ene?
8-bromo-2-butylsulfanyl-3-methyloct-1-ene has a molecular weight of 293.31 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-butylsulfanyl-3-methyloct-1-ene is sourced from PubChem (CID 130461837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).