1-(3-chloropropylsulfanyl)-3-methylbut-2-ene

C8H15ClS — CID 107902589

IUPAC1-(3-chloropropylsulfanyl)-3-methylbut-2-ene
SMILESCC(C)=CCSCCCCl
InChIInChI=1S/C8H15ClS/c1-8(2)4-7-10-6-3-5-9/h4H,3,5-7H2,1-2H3
InChIKeyODFYQOOIXKJSKK-UHFFFAOYSA-N
MW178.73 g/mol
LogP3.31
Rot. Bonds5

About 1-(3-chloropropylsulfanyl)-3-methylbut-2-ene

1-(3-chloropropylsulfanyl)-3-methylbut-2-ene (PubChem CID 107902589) has the molecular formula C8H15ClS and a molecular weight of 178.73 g/mol. Its IUPAC name is 1-(3-chloropropylsulfanyl)-3-methylbut-2-ene.

Molecular Properties

Compound Name1-(3-chloropropylsulfanyl)-3-methylbut-2-ene
PubChem CID107902589
Molecular FormulaC8H15ClS
Molecular Weight178.73 g/mol
Exact Mass178.06
IUPAC Name1-(3-chloropropylsulfanyl)-3-methylbut-2-ene
SMILESCC(C)=CCSCCCCl
InChIInChI=1S/C8H15ClS/c1-8(2)4-7-10-6-3-5-9/h4H,3,5-7H2,1-2H3
InChIKeyODFYQOOIXKJSKK-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.73
LogP ≤ 53.31
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 1-(3-chloropropylsulfanyl)-3-methylbut-2-ene?
The IUPAC name of 1-(3-chloropropylsulfanyl)-3-methylbut-2-ene (CID 107902589) is 1-(3-chloropropylsulfanyl)-3-methylbut-2-ene.
What is the SMILES notation for 1-(3-chloropropylsulfanyl)-3-methylbut-2-ene?
The canonical SMILES for 1-(3-chloropropylsulfanyl)-3-methylbut-2-ene is CC(C)=CCSCCCCl.
What is the InChIKey of 1-(3-chloropropylsulfanyl)-3-methylbut-2-ene?
The InChIKey is ODFYQOOIXKJSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClS/c1-8(2)4-7-10-6-3-5-9/h4H,3,5-7H2,1-2H3.
What are the key properties of 1-(3-chloropropylsulfanyl)-3-methylbut-2-ene?
1-(3-chloropropylsulfanyl)-3-methylbut-2-ene has a molecular weight of 178.73 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfanyl)-3-methylbut-2-ene is sourced from PubChem (CID 107902589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).