3,4,4-trichlorobuta-1,3-diene-1-thione

C4HCl3S — CID 133064408

IUPAC3,4,4-trichlorobuta-1,3-diene-1-thione
SMILESS=C=CC(Cl)=C(Cl)Cl
InChIInChI=1S/C4HCl3S/c5-3(1-2-8)4(6)7/h1H
InChIKeyJVBRTSUEUZVSOX-UHFFFAOYSA-N
MW187.48 g/mol
LogP3.03
Rot. Bonds1

About 3,4,4-trichlorobuta-1,3-diene-1-thione

3,4,4-trichlorobuta-1,3-diene-1-thione (PubChem CID 133064408) has the molecular formula C4HCl3S and a molecular weight of 187.48 g/mol. Its IUPAC name is 3,4,4-trichlorobuta-1,3-diene-1-thione.

Molecular Properties

Compound Name3,4,4-trichlorobuta-1,3-diene-1-thione
PubChem CID133064408
Molecular FormulaC4HCl3S
Molecular Weight187.48 g/mol
Exact Mass185.89
IUPAC Name3,4,4-trichlorobuta-1,3-diene-1-thione
SMILESS=C=CC(Cl)=C(Cl)Cl
InChIInChI=1S/C4HCl3S/c5-3(1-2-8)4(6)7/h1H
InChIKeyJVBRTSUEUZVSOX-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.48
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methylbuta-1,3-diene-1-thione
CID 14644483
3-sulfanylideneprop-2-enamide
CID 18469785
1-chloro-1,3-difluoropropa-1,2-diene
CID 101109098
1,1,2,4,5,5,5-heptachloropenta-1,3-diene
CID 131888490
hypochlorous acid
CID 161233655
but-1-ene-1-thione
CID 14644479
7-methyl-3-methylideneocta-1,6-diene-1-thione
CID 175121467
thiocarbonyl dichloride;hydrofluoride
CID 87355184
(Z)-2,3-dichlorobut-2-enedial
CID 19698754
chloromethane;thiocarbonyl dichloride
CID 175090712
ethene;1,1,2,2-tetrachloroethene
CID 173095715
bis(oxygen(2-));1,1,2,2-tetrachloroethene;titanium(4+)
CID 159688834

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trichlorobuta-1,3-diene-1-thione?
The IUPAC name of 3,4,4-trichlorobuta-1,3-diene-1-thione (CID 133064408) is 3,4,4-trichlorobuta-1,3-diene-1-thione.
What is the SMILES notation for 3,4,4-trichlorobuta-1,3-diene-1-thione?
The canonical SMILES for 3,4,4-trichlorobuta-1,3-diene-1-thione is S=C=CC(Cl)=C(Cl)Cl.
What is the InChIKey of 3,4,4-trichlorobuta-1,3-diene-1-thione?
The InChIKey is JVBRTSUEUZVSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HCl3S/c5-3(1-2-8)4(6)7/h1H.
What are the key properties of 3,4,4-trichlorobuta-1,3-diene-1-thione?
3,4,4-trichlorobuta-1,3-diene-1-thione has a molecular weight of 187.48 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trichlorobuta-1,3-diene-1-thione is sourced from PubChem (CID 133064408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).