5-(2,4-dichlorophenyl)-1,3-oxathiolane-2-thione

C9H6Cl2OS2 — CID 132535937

IUPAC5-(2,4-dichlorophenyl)-1,3-oxathiolane-2-thione
SMILESS=C1OC(c2ccc(Cl)cc2Cl)CS1
InChIInChI=1S/C9H6Cl2OS2/c10-5-1-2-6(7(11)3-5)8-4-14-9(13)12-8/h1-3,8H,4H2
InChIKeyCBSGJDVZGUKFPQ-UHFFFAOYSA-N
MW265.19 g/mol
LogP4.08
Rot. Bonds1

About 5-(2,4-dichlorophenyl)-1,3-oxathiolane-2-thione

5-(2,4-dichlorophenyl)-1,3-oxathiolane-2-thione (PubChem CID 132535937) has the molecular formula C9H6Cl2OS2 and a molecular weight of 265.19 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-1,3-oxathiolane-2-thione.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-1,3-oxathiolane-2-thione
PubChem CID132535937
Molecular FormulaC9H6Cl2OS2
Molecular Weight265.19 g/mol
Exact Mass263.92
IUPAC Name5-(2,4-dichlorophenyl)-1,3-oxathiolane-2-thione
SMILESS=C1OC(c2ccc(Cl)cc2Cl)CS1
InChIInChI=1S/C9H6Cl2OS2/c10-5-1-2-6(7(11)3-5)8-4-14-9(13)12-8/h1-3,8H,4H2
InChIKeyCBSGJDVZGUKFPQ-UHFFFAOYSA-N
XLogP4.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4-dichlorophenyl)-1,3-oxazolidine
CID 142653590
2-(2,4-dichlorophenyl)-1,3-dithiane
CID 25111861
(4S)-2-(2,4-dichlorophenyl)-6-methyl-3,4-dihydro-2H-chromen-4-amine
CID 104946447
3-(2,4-dichlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 114179159
(5R,6R)-5,6-dibromo-2-(2,4-dichlorophenyl)-1,3-dioxepane
CID 7032956
1,5-bis(2,4-dichlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
CID 3443240
[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]methanamine
CID 94557667
3-(2,4-dichlorophenyl)-2,2-dimethyloxirane
CID 116864111
4,5,9,10-tetrakis(2,4-dichlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione
CID 122374961
trans-(1R,2S)-1-amino-2-(2,4-dichlorophenyl)cyclopropane-1-carboxylic acid
CID 95002471
3-(2,4-dichlorophenyl)-6-methyl-1,4-thiazepane
CID 66227289
(2E)-2-amino-2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]acetonitrile
CID 155594480

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-1,3-oxathiolane-2-thione?
The IUPAC name of 5-(2,4-dichlorophenyl)-1,3-oxathiolane-2-thione (CID 132535937) is 5-(2,4-dichlorophenyl)-1,3-oxathiolane-2-thione.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-1,3-oxathiolane-2-thione?
The canonical SMILES for 5-(2,4-dichlorophenyl)-1,3-oxathiolane-2-thione is S=C1OC(c2ccc(Cl)cc2Cl)CS1.
What is the InChIKey of 5-(2,4-dichlorophenyl)-1,3-oxathiolane-2-thione?
The InChIKey is CBSGJDVZGUKFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2OS2/c10-5-1-2-6(7(11)3-5)8-4-14-9(13)12-8/h1-3,8H,4H2.
What are the key properties of 5-(2,4-dichlorophenyl)-1,3-oxathiolane-2-thione?
5-(2,4-dichlorophenyl)-1,3-oxathiolane-2-thione has a molecular weight of 265.19 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-1,3-oxathiolane-2-thione is sourced from PubChem (CID 132535937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).