S-methyl (2Z,4Z)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienethioate

C13H10Cl4OS2 — CID 134876108

IUPACS-methyl (2Z,4Z)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienethioate
SMILESCSC(=O)/C(Cl)=C(Cl)\C(Cl)=C(\Cl)Sc1ccc(C)cc1
InChIInChI=1S/C13H10Cl4OS2/c1-7-3-5-8(6-4-7)20-12(17)10(15)9(14)11(16)13(18)19-2/h3-6H,1-2H3/b11-9-,12-10+
InChIKeyDQAUNGGSBSSQTC-DSOJMZEYSA-N
MW388.17 g/mol
LogP6.31
Rot. Bonds4

About S-methyl (2Z,4Z)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienethioate

S-methyl (2Z,4Z)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienethioate (PubChem CID 134876108) has the molecular formula C13H10Cl4OS2 and a molecular weight of 388.17 g/mol. Its IUPAC name is S-methyl (2Z,4Z)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienethioate.

Molecular Properties

Compound NameS-methyl (2Z,4Z)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienethioate
PubChem CID134876108
Molecular FormulaC13H10Cl4OS2
Molecular Weight388.17 g/mol
Exact Mass385.89
IUPAC NameS-methyl (2Z,4Z)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienethioate
SMILESCSC(=O)/C(Cl)=C(Cl)\C(Cl)=C(\Cl)Sc1ccc(C)cc1
InChIInChI=1S/C13H10Cl4OS2/c1-7-3-5-8(6-4-7)20-12(17)10(15)9(14)11(16)13(18)19-2/h3-6H,1-2H3/b11-9-,12-10+
InChIKeyDQAUNGGSBSSQTC-DSOJMZEYSA-N
XLogP6.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.17
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-methyl (2Z,4Z)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z,4E)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienal
CID 134893816
S-(4-methylphenyl) 2,2,2-trichloroethanethioate
CID 14947453
(2Z)-2-[chloro-(4-methylphenyl)sulfanylmethylidene]but-3-en-1-ol
CID 101393915
S-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate
CID 102467151
1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol
CID 76564021
2-(4-methylphenyl)sulfanylprop-2-enamide
CID 70098228
N-[2-chloro-1-diphenylphosphoryl-2-(4-methylphenyl)sulfanylethenyl]benzamide
CID 3438754
S-(4-methylphenyl) 2-methylidenepentanethioate
CID 101096443
S-(4-methylphenyl) N-[2,2,2-trichloro-1-(4-methylphenyl)sulfanylethyl]carbamothioate
CID 44786771
[(Z)-2-chloro-1-[(4-chlorobenzoyl)amino]-2-(4-methylphenyl)sulfanylethenyl]-triphenylphosphanium chloride
CID 44657111
4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one
CID 3570696
4-methylbenzoyl chloride
CID 13405

Frequently Asked Questions

What is the IUPAC name of S-methyl (2Z,4Z)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienethioate?
The IUPAC name of S-methyl (2Z,4Z)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienethioate (CID 134876108) is S-methyl (2Z,4Z)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienethioate.
What is the SMILES notation for S-methyl (2Z,4Z)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienethioate?
The canonical SMILES for S-methyl (2Z,4Z)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienethioate is CSC(=O)/C(Cl)=C(Cl)\C(Cl)=C(\Cl)Sc1ccc(C)cc1.
What is the InChIKey of S-methyl (2Z,4Z)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienethioate?
The InChIKey is DQAUNGGSBSSQTC-DSOJMZEYSA-N. The full InChI is InChI=1S/C13H10Cl4OS2/c1-7-3-5-8(6-4-7)20-12(17)10(15)9(14)11(16)13(18)19-2/h3-6H,1-2H3/b11-9-,12-10+.
What are the key properties of S-methyl (2Z,4Z)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienethioate?
S-methyl (2Z,4Z)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienethioate has a molecular weight of 388.17 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2Z,4Z)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienethioate is sourced from PubChem (CID 134876108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).