2-chloro-1-(3,4-dichlorophenyl)-2-hydroxyethanethione

C8H5Cl3OS — CID 57259499

IUPAC2-chloro-1-(3,4-dichlorophenyl)-2-hydroxyethanethione
SMILESOC(Cl)C(=S)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H5Cl3OS/c9-5-2-1-4(3-6(5)10)7(13)8(11)12/h1-3,8,12H
InChIKeyWBSGIOBRTCMSSA-UHFFFAOYSA-N
MW255.55 g/mol
LogP3.27
Rot. Bonds2

About 2-chloro-1-(3,4-dichlorophenyl)-2-hydroxyethanethione

2-chloro-1-(3,4-dichlorophenyl)-2-hydroxyethanethione (PubChem CID 57259499) has the molecular formula C8H5Cl3OS and a molecular weight of 255.55 g/mol. Its IUPAC name is 2-chloro-1-(3,4-dichlorophenyl)-2-hydroxyethanethione.

Molecular Properties

Compound Name2-chloro-1-(3,4-dichlorophenyl)-2-hydroxyethanethione
PubChem CID57259499
Molecular FormulaC8H5Cl3OS
Molecular Weight255.55 g/mol
Exact Mass253.91
IUPAC Name2-chloro-1-(3,4-dichlorophenyl)-2-hydroxyethanethione
SMILESOC(Cl)C(=S)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H5Cl3OS/c9-5-2-1-4(3-6(5)10)7(13)8(11)12/h1-3,8,12H
InChIKeyWBSGIOBRTCMSSA-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'}

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Related Compounds

2-chloro-1-(2,5-dichlorophenyl)-2-hydroxyethanethione
CID 54413380
1-(3,4-dichlorophenyl)propane-1-thione
CID 91756845
(E,3S)-3-amino-2-(3,4-dichlorophenyl)prop-1-ene-1,3-diol
CID 124638959
1-(3,4-dichlorophenyl)-1-hydroxypropane-2-thione
CID 174744107
1-(3,4-dichlorophenyl)-N-[1-(3,4-dichlorophenyl)ethylideneamino]ethanimine
CID 2827019
(E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 6172511
cyclobutyl-(3,4-dichlorophenyl)methanone
CID 24724150
(R)-(3,4-dichlorophenyl)-phenylmethanol
CID 7153278
1,2-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 67427586
1-(3,4-dichlorophenyl)-2-sulfanylethanone
CID 58957134
4-[(E)-1-bromoprop-1-en-2-yl]-1,2-dichlorobenzene
CID 87184625
cycloheptyl-(3,4-dichlorophenyl)methanone
CID 63490974

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3,4-dichlorophenyl)-2-hydroxyethanethione?
The IUPAC name of 2-chloro-1-(3,4-dichlorophenyl)-2-hydroxyethanethione (CID 57259499) is 2-chloro-1-(3,4-dichlorophenyl)-2-hydroxyethanethione.
What is the SMILES notation for 2-chloro-1-(3,4-dichlorophenyl)-2-hydroxyethanethione?
The canonical SMILES for 2-chloro-1-(3,4-dichlorophenyl)-2-hydroxyethanethione is OC(Cl)C(=S)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-chloro-1-(3,4-dichlorophenyl)-2-hydroxyethanethione?
The InChIKey is WBSGIOBRTCMSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3OS/c9-5-2-1-4(3-6(5)10)7(13)8(11)12/h1-3,8,12H.
What are the key properties of 2-chloro-1-(3,4-dichlorophenyl)-2-hydroxyethanethione?
2-chloro-1-(3,4-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-(3,4-dichlorophenyl)-2-hydroxyethanethione is sourced from PubChem (CID 57259499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).