O-ethyl (3,4,5-trichlorophenyl)sulfanylmethanethioate

C9H7Cl3OS2 — CID 134176674

IUPACO-ethyl (3,4,5-trichlorophenyl)sulfanylmethanethioate
SMILESCCOC(=S)Sc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C9H7Cl3OS2/c1-2-13-9(14)15-5-3-6(10)8(12)7(11)4-5/h3-4H,2H2,1H3
InChIKeyUJAMCNLIGCWWAB-UHFFFAOYSA-N
MW301.65 g/mol
LogP5.06
Rot. Bonds2

About O-ethyl (3,4,5-trichlorophenyl)sulfanylmethanethioate

O-ethyl (3,4,5-trichlorophenyl)sulfanylmethanethioate (PubChem CID 134176674) has the molecular formula C9H7Cl3OS2 and a molecular weight of 301.65 g/mol. Its IUPAC name is O-ethyl (3,4,5-trichlorophenyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (3,4,5-trichlorophenyl)sulfanylmethanethioate
PubChem CID134176674
Molecular FormulaC9H7Cl3OS2
Molecular Weight301.65 g/mol
Exact Mass299.90
IUPAC NameO-ethyl (3,4,5-trichlorophenyl)sulfanylmethanethioate
SMILESCCOC(=S)Sc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C9H7Cl3OS2/c1-2-13-9(14)15-5-3-6(10)8(12)7(11)4-5/h3-4H,2H2,1H3
InChIKeyUJAMCNLIGCWWAB-UHFFFAOYSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.65
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-ethyl (3-methoxyphenyl)sulfanylmethanethioate
CID 86037588
O-ethyl (3-benzylphenyl)sulfanylmethanethioate
CID 87528123
ethyl 3,4,5-trichlorobenzoate
CID 14692896
O-ethyl (2-ethyl-4-methoxyphenyl)sulfanylmethanethioate
CID 130474380
methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate
CID 58316390
(Z)-4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid
CID 88687748
ethyl (E)-3-amino-2-[(3,4,5-trichlorophenyl)carbamoyl]but-2-enoate
CID 134115560
O-ethyl [4-(ethoxycarbothioylsulfanylmethyl)-2,5-dimethoxyphenyl]methylsulfanylmethanethioate
CID 101173799
O-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate
CID 162399422
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 2-(3-chloro-5-fluorophenyl)sulfanyl-2-oxoacetate
CID 91658235
CID 174427975
CID 174427975

Frequently Asked Questions

What is the IUPAC name of O-ethyl (3,4,5-trichlorophenyl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (3,4,5-trichlorophenyl)sulfanylmethanethioate (CID 134176674) is O-ethyl (3,4,5-trichlorophenyl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (3,4,5-trichlorophenyl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (3,4,5-trichlorophenyl)sulfanylmethanethioate is CCOC(=S)Sc1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of O-ethyl (3,4,5-trichlorophenyl)sulfanylmethanethioate?
The InChIKey is UJAMCNLIGCWWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl3OS2/c1-2-13-9(14)15-5-3-6(10)8(12)7(11)4-5/h3-4H,2H2,1H3.
What are the key properties of O-ethyl (3,4,5-trichlorophenyl)sulfanylmethanethioate?
O-ethyl (3,4,5-trichlorophenyl)sulfanylmethanethioate has a molecular weight of 301.65 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (3,4,5-trichlorophenyl)sulfanylmethanethioate is sourced from PubChem (CID 134176674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).