chloro-(3-chlorohexa-1,3,5-trien-2-yl)-methylidene-oxo-λ6-sulfane

C7H8Cl2OS — CID 123482550

IUPACchloro-(3-chlorohexa-1,3,5-trien-2-yl)-methylidene-oxo-λ6-sulfane
SMILESC=CC=C(Cl)C(=C)S(=C)(=O)Cl
InChIInChI=1S/C7H8Cl2OS/c1-4-5-7(8)6(2)11(3,9)10/h4-5H,1-3H2
InChIKeyCRUKPHDZVQKLEQ-UHFFFAOYSA-N
MW211.11 g/mol
LogP2.68
Rot. Bonds3

About chloro-(3-chlorohexa-1,3,5-trien-2-yl)-methylidene-oxo-λ6-sulfane

chloro-(3-chlorohexa-1,3,5-trien-2-yl)-methylidene-oxo-λ6-sulfane (PubChem CID 123482550) has the molecular formula C7H8Cl2OS and a molecular weight of 211.11 g/mol. Its IUPAC name is chloro-(3-chlorohexa-1,3,5-trien-2-yl)-methylidene-oxo-λ6-sulfane.

Molecular Properties

Compound Namechloro-(3-chlorohexa-1,3,5-trien-2-yl)-methylidene-oxo-λ6-sulfane
PubChem CID123482550
Molecular FormulaC7H8Cl2OS
Molecular Weight211.11 g/mol
Exact Mass209.97
IUPAC Namechloro-(3-chlorohexa-1,3,5-trien-2-yl)-methylidene-oxo-λ6-sulfane
SMILESC=CC=C(Cl)C(=C)S(=C)(=O)Cl
InChIInChI=1S/C7H8Cl2OS/c1-4-5-7(8)6(2)11(3,9)10/h4-5H,1-3H2
InChIKeyCRUKPHDZVQKLEQ-UHFFFAOYSA-N
XLogP2.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.11
LogP ≤ 52.68
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-chloro-2-fluorohexa-1,3,5-triene
CID 123589039
(3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane
CID 143207837
(3E,6Z)-4,6,7-trichloro-5-methylideneocta-1,3,6-triene
CID 138714273
[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-methyldiazene
CID 142981168
1-chloro-1-methylselanylbuta-1,3-diene
CID 71382576
(3E)-2-chlorohexa-1,3,5-trien-3-amine
CID 156824437
(2Z)-penta-2,4-diene-2-sulfonic acid
CID 18761983
(1Z)-1-chloro-1-iodobuta-1,3-diene
CID 87933089
CID 175356762
CID 175356762
(3E)-hexa-1,3,5-triene-3-sulfonamide
CID 143985215
(3Z,4E)-4-chloro-3-ethylidenehepta-4,6-dien-1-amine
CID 166968437
N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine
CID 142349508

Frequently Asked Questions

What is the IUPAC name of chloro-(3-chlorohexa-1,3,5-trien-2-yl)-methylidene-oxo-λ6-sulfane?
The IUPAC name of chloro-(3-chlorohexa-1,3,5-trien-2-yl)-methylidene-oxo-λ6-sulfane (CID 123482550) is chloro-(3-chlorohexa-1,3,5-trien-2-yl)-methylidene-oxo-λ6-sulfane.
What is the SMILES notation for chloro-(3-chlorohexa-1,3,5-trien-2-yl)-methylidene-oxo-λ6-sulfane?
The canonical SMILES for chloro-(3-chlorohexa-1,3,5-trien-2-yl)-methylidene-oxo-λ6-sulfane is C=CC=C(Cl)C(=C)S(=C)(=O)Cl.
What is the InChIKey of chloro-(3-chlorohexa-1,3,5-trien-2-yl)-methylidene-oxo-λ6-sulfane?
The InChIKey is CRUKPHDZVQKLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2OS/c1-4-5-7(8)6(2)11(3,9)10/h4-5H,1-3H2.
What are the key properties of chloro-(3-chlorohexa-1,3,5-trien-2-yl)-methylidene-oxo-λ6-sulfane?
chloro-(3-chlorohexa-1,3,5-trien-2-yl)-methylidene-oxo-λ6-sulfane has a molecular weight of 211.11 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-(3-chlorohexa-1,3,5-trien-2-yl)-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 123482550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).