(1E)-1-tert-butylsulfanyl-1,2,3,4,4-pentachlorobuta-1,3-diene

C8H9Cl5S — CID 3036424

IUPAC(1E)-1-tert-butylsulfanyl-1,2,3,4,4-pentachlorobuta-1,3-diene
SMILESCC(C)(C)S/C(Cl)=C(\Cl)C(Cl)=C(Cl)Cl
InChIInChI=1S/C8H9Cl5S/c1-8(2,3)14-7(13)5(10)4(9)6(11)12/h1-3H3/b7-5-
InChIKeyQYQSJXCKVHEKHH-ALCCZGGFSA-N
MW314.49 g/mol
LogP6.05
Rot. Bonds2

About (1E)-1-tert-butylsulfanyl-1,2,3,4,4-pentachlorobuta-1,3-diene

(1E)-1-tert-butylsulfanyl-1,2,3,4,4-pentachlorobuta-1,3-diene (PubChem CID 3036424) has the molecular formula C8H9Cl5S and a molecular weight of 314.49 g/mol. Its IUPAC name is (1E)-1-tert-butylsulfanyl-1,2,3,4,4-pentachlorobuta-1,3-diene.

Molecular Properties

Compound Name(1E)-1-tert-butylsulfanyl-1,2,3,4,4-pentachlorobuta-1,3-diene
PubChem CID3036424
Molecular FormulaC8H9Cl5S
Molecular Weight314.49 g/mol
Exact Mass311.89
IUPAC Name(1E)-1-tert-butylsulfanyl-1,2,3,4,4-pentachlorobuta-1,3-diene
SMILESCC(C)(C)S/C(Cl)=C(\Cl)C(Cl)=C(Cl)Cl
InChIInChI=1S/C8H9Cl5S/c1-8(2,3)14-7(13)5(10)4(9)6(11)12/h1-3H3/b7-5-
InChIKeyQYQSJXCKVHEKHH-ALCCZGGFSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.49
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-tert-butylsulfanyl-1,2,3,4,4-pentachlorobuta-1,3-diene?
The IUPAC name of (1E)-1-tert-butylsulfanyl-1,2,3,4,4-pentachlorobuta-1,3-diene (CID 3036424) is (1E)-1-tert-butylsulfanyl-1,2,3,4,4-pentachlorobuta-1,3-diene.
What is the SMILES notation for (1E)-1-tert-butylsulfanyl-1,2,3,4,4-pentachlorobuta-1,3-diene?
The canonical SMILES for (1E)-1-tert-butylsulfanyl-1,2,3,4,4-pentachlorobuta-1,3-diene is CC(C)(C)S/C(Cl)=C(\Cl)C(Cl)=C(Cl)Cl.
What is the InChIKey of (1E)-1-tert-butylsulfanyl-1,2,3,4,4-pentachlorobuta-1,3-diene?
The InChIKey is QYQSJXCKVHEKHH-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H9Cl5S/c1-8(2,3)14-7(13)5(10)4(9)6(11)12/h1-3H3/b7-5-.
What are the key properties of (1E)-1-tert-butylsulfanyl-1,2,3,4,4-pentachlorobuta-1,3-diene?
(1E)-1-tert-butylsulfanyl-1,2,3,4,4-pentachlorobuta-1,3-diene has a molecular weight of 314.49 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-tert-butylsulfanyl-1,2,3,4,4-pentachlorobuta-1,3-diene is sourced from PubChem (CID 3036424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).