1-butylsulfanyl-3,5,5-trichloropent-2-ene

C9H15Cl3S — CID 71393208

IUPAC1-butylsulfanyl-3,5,5-trichloropent-2-ene
SMILESCCCCSCC=C(Cl)CC(Cl)Cl
InChIInChI=1S/C9H15Cl3S/c1-2-3-5-13-6-4-8(10)7-9(11)12/h4,9H,2-3,5-7H2,1H3
InChIKeyFFDBGMQUJREAMD-UHFFFAOYSA-N
MW261.64 g/mol
LogP4.84
Rot. Bonds7

About 1-butylsulfanyl-3,5,5-trichloropent-2-ene

1-butylsulfanyl-3,5,5-trichloropent-2-ene (PubChem CID 71393208) has the molecular formula C9H15Cl3S and a molecular weight of 261.64 g/mol. Its IUPAC name is 1-butylsulfanyl-3,5,5-trichloropent-2-ene.

Molecular Properties

Compound Name1-butylsulfanyl-3,5,5-trichloropent-2-ene
PubChem CID71393208
Molecular FormulaC9H15Cl3S
Molecular Weight261.64 g/mol
Exact Mass260.00
IUPAC Name1-butylsulfanyl-3,5,5-trichloropent-2-ene
SMILESCCCCSCC=C(Cl)CC(Cl)Cl
InChIInChI=1S/C9H15Cl3S/c1-2-3-5-13-6-4-8(10)7-9(11)12/h4,9H,2-3,5-7H2,1H3
InChIKeyFFDBGMQUJREAMD-UHFFFAOYSA-N
XLogP4.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.64
LogP ≤ 54.84
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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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-3,5,5-trichloropent-2-ene?
The IUPAC name of 1-butylsulfanyl-3,5,5-trichloropent-2-ene (CID 71393208) is 1-butylsulfanyl-3,5,5-trichloropent-2-ene.
What is the SMILES notation for 1-butylsulfanyl-3,5,5-trichloropent-2-ene?
The canonical SMILES for 1-butylsulfanyl-3,5,5-trichloropent-2-ene is CCCCSCC=C(Cl)CC(Cl)Cl.
What is the InChIKey of 1-butylsulfanyl-3,5,5-trichloropent-2-ene?
The InChIKey is FFDBGMQUJREAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl3S/c1-2-3-5-13-6-4-8(10)7-9(11)12/h4,9H,2-3,5-7H2,1H3.
What are the key properties of 1-butylsulfanyl-3,5,5-trichloropent-2-ene?
1-butylsulfanyl-3,5,5-trichloropent-2-ene has a molecular weight of 261.64 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-3,5,5-trichloropent-2-ene is sourced from PubChem (CID 71393208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).