3,5-dichloronona-5,7-diene-4-thiol

C9H14Cl2S — CID 123731851

IUPAC3,5-dichloronona-5,7-diene-4-thiol
SMILESCC=CC=C(Cl)C(S)C(Cl)CC
InChIInChI=1S/C9H14Cl2S/c1-3-5-6-8(11)9(12)7(10)4-2/h3,5-7,9,12H,4H2,1-2H3
InChIKeyGXSUTOQJRVYLSX-UHFFFAOYSA-N
MW225.18 g/mol
LogP4.00
Rot. Bonds4

About 3,5-dichloronona-5,7-diene-4-thiol

3,5-dichloronona-5,7-diene-4-thiol (PubChem CID 123731851) has the molecular formula C9H14Cl2S and a molecular weight of 225.18 g/mol. Its IUPAC name is 3,5-dichloronona-5,7-diene-4-thiol.

Molecular Properties

Compound Name3,5-dichloronona-5,7-diene-4-thiol
PubChem CID123731851
Molecular FormulaC9H14Cl2S
Molecular Weight225.18 g/mol
Exact Mass224.02
IUPAC Name3,5-dichloronona-5,7-diene-4-thiol
SMILESCC=CC=C(Cl)C(S)C(Cl)CC
InChIInChI=1S/C9H14Cl2S/c1-3-5-6-8(11)9(12)7(10)4-2/h3,5-7,9,12H,4H2,1-2H3
InChIKeyGXSUTOQJRVYLSX-UHFFFAOYSA-N
XLogP4.00
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.18
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloronona-5,7-diene-4-thiol?
The IUPAC name of 3,5-dichloronona-5,7-diene-4-thiol (CID 123731851) is 3,5-dichloronona-5,7-diene-4-thiol.
What is the SMILES notation for 3,5-dichloronona-5,7-diene-4-thiol?
The canonical SMILES for 3,5-dichloronona-5,7-diene-4-thiol is CC=CC=C(Cl)C(S)C(Cl)CC.
What is the InChIKey of 3,5-dichloronona-5,7-diene-4-thiol?
The InChIKey is GXSUTOQJRVYLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl2S/c1-3-5-6-8(11)9(12)7(10)4-2/h3,5-7,9,12H,4H2,1-2H3.
What are the key properties of 3,5-dichloronona-5,7-diene-4-thiol?
3,5-dichloronona-5,7-diene-4-thiol has a molecular weight of 225.18 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloronona-5,7-diene-4-thiol is sourced from PubChem (CID 123731851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).