(2,5-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone

C13H14Cl2OS2 — CID 103344865

IUPAC(2,5-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone
SMILESCC1SCC(C(=O)c2cc(Cl)ccc2Cl)SC1C
InChIInChI=1S/C13H14Cl2OS2/c1-7-8(2)18-12(6-17-7)13(16)10-5-9(14)3-4-11(10)15/h3-5,7-8,12H,6H2,1-2H3
InChIKeyAYRYCJZIXGXGOZ-UHFFFAOYSA-N
MW321.29 g/mol
LogP4.80
Rot. Bonds2

About (2,5-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone

(2,5-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone (PubChem CID 103344865) has the molecular formula C13H14Cl2OS2 and a molecular weight of 321.29 g/mol. Its IUPAC name is (2,5-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone.

Molecular Properties

Compound Name(2,5-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone
PubChem CID103344865
Molecular FormulaC13H14Cl2OS2
Molecular Weight321.29 g/mol
Exact Mass319.99
IUPAC Name(2,5-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone
SMILESCC1SCC(C(=O)c2cc(Cl)ccc2Cl)SC1C
InChIInChI=1S/C13H14Cl2OS2/c1-7-8(2)18-12(6-17-7)13(16)10-5-9(14)3-4-11(10)15/h3-5,7-8,12H,6H2,1-2H3
InChIKeyAYRYCJZIXGXGOZ-UHFFFAOYSA-N
XLogP4.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethanone, 1-(2,5-dichlorophenyl)-
CID 75587
2,5-Dichlorobenzophenone
CID 458188
(E)-1,3-bis(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52940759
(E)-1-(2-chlorophenyl)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52945776
2-Tert-butylsulfanylcarbothioylsulfanyl-1-(3,4-dichlorophenyl)ethanone
CID 2798087
1-(3,4-Dichlorophenyl)-2-methylsulfanylcarbothioylsulfanylethanone
CID 44427337
1-(3,4-Dichlorophenyl)-2-ethylsulfanylcarbothioylsulfanylethanone
CID 44427339
1-(3,4-Dichlorophenyl)-2-propan-2-ylsulfanylcarbothioylsulfanylethanone
CID 44427340
1-(4-Chlorophenyl)-2-ethylsulfanylcarbothioylsulfanylethanone
CID 44427347
3-(2-Chlorophenyl)-2-(1,3-dithian-2-yliden)-3-oxopropanenitrile
CID 2819109
1-(2-Chlorophenyl)-2-(cyclopentylsulfanyl)ethan-1-one
CID 2381301
1-(2,5-Dichlorophenyl)propan-1-one
CID 20642363

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone?
The IUPAC name of (2,5-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone (CID 103344865) is (2,5-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone.
What is the SMILES notation for (2,5-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone?
The canonical SMILES for (2,5-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone is CC1SCC(C(=O)c2cc(Cl)ccc2Cl)SC1C.
What is the InChIKey of (2,5-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone?
The InChIKey is AYRYCJZIXGXGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2OS2/c1-7-8(2)18-12(6-17-7)13(16)10-5-9(14)3-4-11(10)15/h3-5,7-8,12H,6H2,1-2H3.
What are the key properties of (2,5-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone?
(2,5-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone has a molecular weight of 321.29 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone is sourced from PubChem (CID 103344865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).