2,3,4,5,6-pentachlorobenzenecarbothioic S-acid

C7HCl5OS — CID 3047754

IUPAC2,3,4,5,6-pentachlorobenzenecarbothioic S-acid
SMILESO=C(S)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7HCl5OS/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
InChIKeyLMVGWTWYYHBSJP-UHFFFAOYSA-N
MW310.42 g/mol
LogP5.02
Rot. Bonds1

About 2,3,4,5,6-pentachlorobenzenecarbothioic S-acid

2,3,4,5,6-pentachlorobenzenecarbothioic S-acid (PubChem CID 3047754) has the molecular formula C7HCl5OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 2,3,4,5,6-pentachlorobenzenecarbothioic S-acid.

Molecular Properties

Compound Name2,3,4,5,6-pentachlorobenzenecarbothioic S-acid
PubChem CID3047754
Molecular FormulaC7HCl5OS
Molecular Weight310.42 g/mol
Exact Mass307.82
IUPAC Name2,3,4,5,6-pentachlorobenzenecarbothioic S-acid
SMILESO=C(S)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7HCl5OS/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
InChIKeyLMVGWTWYYHBSJP-UHFFFAOYSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.42
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5-tetrachloro-6-hydroxybenzoyl chloride
CID 162720087
calcium 3,4,5,6-tetrachlorophthalate
CID 22119341
bis(3,4,5,6-tetrachlorophthalic acid);zirconium
CID 20995095
bis(3,4,5,6-tetrachlorophthalic acid);hydrate
CID 155487673
methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694
3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid
CID 13084164
1,2,3,4,5-pentachloro-6-[(Z)-1,2-dichloroethenyl]benzene
CID 6434060
lithium [3-oxo-3-(2,3,4,5,6-pentachlorophenyl)propyl]phosphanide
CID 141022977
2,3,5,8-tetrachloronaphthalene-1,4,6,7-tetracarboxylic acid
CID 174715214
dipropan-2-yl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
CID 87817981
carbonic acid;bis(2,3,4,5,6-pentachlorophenol)
CID 57358650
2,3,4,5-tetrachloro-6-(2-methylpropanoyl)benzoic acid
CID 88589523

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentachlorobenzenecarbothioic S-acid?
The IUPAC name of 2,3,4,5,6-pentachlorobenzenecarbothioic S-acid (CID 3047754) is 2,3,4,5,6-pentachlorobenzenecarbothioic S-acid.
What is the SMILES notation for 2,3,4,5,6-pentachlorobenzenecarbothioic S-acid?
The canonical SMILES for 2,3,4,5,6-pentachlorobenzenecarbothioic S-acid is O=C(S)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3,4,5,6-pentachlorobenzenecarbothioic S-acid?
The InChIKey is LMVGWTWYYHBSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HCl5OS/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14).
What are the key properties of 2,3,4,5,6-pentachlorobenzenecarbothioic S-acid?
2,3,4,5,6-pentachlorobenzenecarbothioic S-acid has a molecular weight of 310.42 g/mol, XLogP of 5.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentachlorobenzenecarbothioic S-acid is sourced from PubChem (CID 3047754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).