3-(bromomethyl)-5-ethylsulfanyl-3-methylpent-1-ene

C9H17BrS — CID 102642266

IUPAC3-(bromomethyl)-5-ethylsulfanyl-3-methylpent-1-ene
SMILESC=CC(C)(CBr)CCSCC
InChIInChI=1S/C9H17BrS/c1-4-9(3,8-10)6-7-11-5-2/h4H,1,5-8H2,2-3H3
InChIKeyIJAUVYRTCJPSRF-UHFFFAOYSA-N
MW237.21 g/mol
LogP3.72
Rot. Bonds6

About 3-(bromomethyl)-5-ethylsulfanyl-3-methylpent-1-ene

3-(bromomethyl)-5-ethylsulfanyl-3-methylpent-1-ene (PubChem CID 102642266) has the molecular formula C9H17BrS and a molecular weight of 237.21 g/mol. Its IUPAC name is 3-(bromomethyl)-5-ethylsulfanyl-3-methylpent-1-ene.

Molecular Properties

Compound Name3-(bromomethyl)-5-ethylsulfanyl-3-methylpent-1-ene
PubChem CID102642266
Molecular FormulaC9H17BrS
Molecular Weight237.21 g/mol
Exact Mass236.02
IUPAC Name3-(bromomethyl)-5-ethylsulfanyl-3-methylpent-1-ene
SMILESC=CC(C)(CBr)CCSCC
InChIInChI=1S/C9H17BrS/c1-4-9(3,8-10)6-7-11-5-2/h4H,1,5-8H2,2-3H3
InChIKeyIJAUVYRTCJPSRF-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 53.72
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-ethylsulfanyl-3-methylpent-1-ene?
The IUPAC name of 3-(bromomethyl)-5-ethylsulfanyl-3-methylpent-1-ene (CID 102642266) is 3-(bromomethyl)-5-ethylsulfanyl-3-methylpent-1-ene.
What is the SMILES notation for 3-(bromomethyl)-5-ethylsulfanyl-3-methylpent-1-ene?
The canonical SMILES for 3-(bromomethyl)-5-ethylsulfanyl-3-methylpent-1-ene is C=CC(C)(CBr)CCSCC.
What is the InChIKey of 3-(bromomethyl)-5-ethylsulfanyl-3-methylpent-1-ene?
The InChIKey is IJAUVYRTCJPSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrS/c1-4-9(3,8-10)6-7-11-5-2/h4H,1,5-8H2,2-3H3.
What are the key properties of 3-(bromomethyl)-5-ethylsulfanyl-3-methylpent-1-ene?
3-(bromomethyl)-5-ethylsulfanyl-3-methylpent-1-ene has a molecular weight of 237.21 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-ethylsulfanyl-3-methylpent-1-ene is sourced from PubChem (CID 102642266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).