2-chloro-1-(2,5-dichlorophenyl)-2-hydroxyethanethione

C8H5Cl3OS — CID 54413380

IUPAC2-chloro-1-(2,5-dichlorophenyl)-2-hydroxyethanethione
SMILESOC(Cl)C(=S)c1cc(Cl)ccc1Cl
InChIInChI=1S/C8H5Cl3OS/c9-4-1-2-6(10)5(3-4)7(13)8(11)12/h1-3,8,12H
InChIKeyVVRZIKGJZXENPE-UHFFFAOYSA-N
MW255.55 g/mol
LogP3.27
Rot. Bonds2

About 2-chloro-1-(2,5-dichlorophenyl)-2-hydroxyethanethione

2-chloro-1-(2,5-dichlorophenyl)-2-hydroxyethanethione (PubChem CID 54413380) has the molecular formula C8H5Cl3OS and a molecular weight of 255.55 g/mol. Its IUPAC name is 2-chloro-1-(2,5-dichlorophenyl)-2-hydroxyethanethione.

Molecular Properties

Compound Name2-chloro-1-(2,5-dichlorophenyl)-2-hydroxyethanethione
PubChem CID54413380
Molecular FormulaC8H5Cl3OS
Molecular Weight255.55 g/mol
Exact Mass253.91
IUPAC Name2-chloro-1-(2,5-dichlorophenyl)-2-hydroxyethanethione
SMILESOC(Cl)C(=S)c1cc(Cl)ccc1Cl
InChIInChI=1S/C8H5Cl3OS/c9-4-1-2-6(10)5(3-4)7(13)8(11)12/h1-3,8,12H
InChIKeyVVRZIKGJZXENPE-UHFFFAOYSA-N
XLogP3.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.55
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-chloro-1-(2,5-dichlorophenyl)-2-hydroxyethanethione 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

2-chloro-1-(3,4-dichlorophenyl)-2-hydroxyethanethione
CID 57259499
2-(2,5-dichlorophenyl)-2-oxoacetamide
CID 139220452
2,2-dichloro-1-(2,5-dichlorophenyl)ethanol
CID 70495317
1,4-dichloro-2-[(Z)-1,2-dichloroethenyl]benzene
CID 66551631
1-(2,5-dichlorophenyl)-2-hydroxybutan-1-one
CID 103452878
1-(2,5-dichlorophenyl)ethanone;ethane
CID 145081107
2-buta-1,3-dien-2-yl-1,4-dichlorobenzene
CID 123840660
5-chloro-2-hydroxybenzenecarbothioamide
CID 135760562
(2,4-dichlorophenyl)-(2,5-dichlorophenyl)methanone
CID 43344575
2,5-dichloro-N-[(2R)-2-hydroxypropyl]benzamide
CID 83031874
1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide
CID 10209503
2-amino-1-(2,5-dichlorophenyl)ethanol
CID 18628108

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,5-dichlorophenyl)-2-hydroxyethanethione?
The IUPAC name of 2-chloro-1-(2,5-dichlorophenyl)-2-hydroxyethanethione (CID 54413380) is 2-chloro-1-(2,5-dichlorophenyl)-2-hydroxyethanethione.
What is the SMILES notation for 2-chloro-1-(2,5-dichlorophenyl)-2-hydroxyethanethione?
The canonical SMILES for 2-chloro-1-(2,5-dichlorophenyl)-2-hydroxyethanethione is OC(Cl)C(=S)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-chloro-1-(2,5-dichlorophenyl)-2-hydroxyethanethione?
The InChIKey is VVRZIKGJZXENPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3OS/c9-4-1-2-6(10)5(3-4)7(13)8(11)12/h1-3,8,12H.
What are the key properties of 2-chloro-1-(2,5-dichlorophenyl)-2-hydroxyethanethione?
2-chloro-1-(2,5-dichlorophenyl)-2-hydroxyethanethione has a molecular weight of 255.55 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,5-dichlorophenyl)-2-hydroxyethanethione is sourced from PubChem (CID 54413380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).