(5,6-dimethyl-1,4-dithian-2-yl)-(2-methoxy-3,4-dimethylphenyl)methanone

C16H22O2S2 — CID 103433079

IUPAC(5,6-dimethyl-1,4-dithian-2-yl)-(2-methoxy-3,4-dimethylphenyl)methanone
SMILESCOc1c(C(=O)C2CSC(C)C(C)S2)ccc(C)c1C
InChIInChI=1S/C16H22O2S2/c1-9-6-7-13(16(18-5)10(9)2)15(17)14-8-19-11(3)12(4)20-14/h6-7,11-12,14H,8H2,1-5H3
InChIKeyXOXHXZQWTLSDFU-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.12
Rot. Bonds3

About (5,6-dimethyl-1,4-dithian-2-yl)-(2-methoxy-3,4-dimethylphenyl)methanone

(5,6-dimethyl-1,4-dithian-2-yl)-(2-methoxy-3,4-dimethylphenyl)methanone (PubChem CID 103433079) has the molecular formula C16H22O2S2 and a molecular weight of 310.48 g/mol. Its IUPAC name is (5,6-dimethyl-1,4-dithian-2-yl)-(2-methoxy-3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name(5,6-dimethyl-1,4-dithian-2-yl)-(2-methoxy-3,4-dimethylphenyl)methanone
PubChem CID103433079
Molecular FormulaC16H22O2S2
Molecular Weight310.48 g/mol
Exact Mass310.11
IUPAC Name(5,6-dimethyl-1,4-dithian-2-yl)-(2-methoxy-3,4-dimethylphenyl)methanone
SMILESCOc1c(C(=O)C2CSC(C)C(C)S2)ccc(C)c1C
InChIInChI=1S/C16H22O2S2/c1-9-6-7-13(16(18-5)10(9)2)15(17)14-8-19-11(3)12(4)20-14/h6-7,11-12,14H,8H2,1-5H3
InChIKeyXOXHXZQWTLSDFU-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methoxy-3,4-dimethylphenyl)-(thiolan-2-yl)methanone
CID 103433008
(5,6-dimethyl-1,4-dithian-2-yl)-(4-methyl-3-pyridinyl)methanone
CID 103344915
cyclopentyl-(2-methoxy-3,4-dimethylphenyl)methanone
CID 103432869
(2,5-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanone
CID 103344865
(2-methoxy-3,4-dimethylphenyl)-[4-(propylamino)oxolan-3-yl]methanone
CID 103434883
2,2-difluoro-1-(2-methoxy-3,4-dimethylphenyl)ethanone
CID 103433037
2-methoxy-1-(2-methoxy-3,4-dimethylphenyl)-2-methylbutan-1-one
CID 103433056
(3,4-dimethylphenyl)-(2-methoxy-3,4-dimethylphenyl)methanone
CID 103435101
(3-chlorothiophen-2-yl)-(2-methoxy-3,4-dimethylphenyl)methanone
CID 103434981
2-(1-aminocyclopentyl)-1-(2-methoxy-3,4-dimethylphenyl)ethanone
CID 103434857
cyclopentyl-(2,4-dimethoxy-3-methylphenyl)methanone
CID 82296372
(4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone
CID 80621939

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-(2-methoxy-3,4-dimethylphenyl)methanone?
The IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-(2-methoxy-3,4-dimethylphenyl)methanone (CID 103433079) is (5,6-dimethyl-1,4-dithian-2-yl)-(2-methoxy-3,4-dimethylphenyl)methanone.
What is the SMILES notation for (5,6-dimethyl-1,4-dithian-2-yl)-(2-methoxy-3,4-dimethylphenyl)methanone?
The canonical SMILES for (5,6-dimethyl-1,4-dithian-2-yl)-(2-methoxy-3,4-dimethylphenyl)methanone is COc1c(C(=O)C2CSC(C)C(C)S2)ccc(C)c1C.
What is the InChIKey of (5,6-dimethyl-1,4-dithian-2-yl)-(2-methoxy-3,4-dimethylphenyl)methanone?
The InChIKey is XOXHXZQWTLSDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S2/c1-9-6-7-13(16(18-5)10(9)2)15(17)14-8-19-11(3)12(4)20-14/h6-7,11-12,14H,8H2,1-5H3.
What are the key properties of (5,6-dimethyl-1,4-dithian-2-yl)-(2-methoxy-3,4-dimethylphenyl)methanone?
(5,6-dimethyl-1,4-dithian-2-yl)-(2-methoxy-3,4-dimethylphenyl)methanone has a molecular weight of 310.48 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-1,4-dithian-2-yl)-(2-methoxy-3,4-dimethylphenyl)methanone is sourced from PubChem (CID 103433079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).