(3,4-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone

C14H18OS2 — CID 115385802

IUPAC(3,4-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone
SMILESCc1ccc(C(=O)C2SCCSC2C)cc1C
InChIInChI=1S/C14H18OS2/c1-9-4-5-12(8-10(9)2)13(15)14-11(3)16-6-7-17-14/h4-5,8,11,14H,6-7H2,1-3H3
InChIKeyZEKLVZMVGWUWIA-UHFFFAOYSA-N
MW266.43 g/mol
LogP3.72
Rot. Bonds2

About (3,4-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone

(3,4-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone (PubChem CID 115385802) has the molecular formula C14H18OS2 and a molecular weight of 266.43 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone
PubChem CID115385802
Molecular FormulaC14H18OS2
Molecular Weight266.43 g/mol
Exact Mass266.08
IUPAC Name(3,4-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone
SMILESCc1ccc(C(=O)C2SCCSC2C)cc1C
InChIInChI=1S/C14H18OS2/c1-9-4-5-12(8-10(9)2)13(15)14-11(3)16-6-7-17-14/h4-5,8,11,14H,6-7H2,1-3H3
InChIKeyZEKLVZMVGWUWIA-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone
CID 115386032
(3,4-dimethylphenyl)-(1,4-dithian-2-yl)methanone
CID 79973595
(2-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone
CID 115385709
(2,4-dimethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methanone
CID 115385666
(2-amino-4-methyl-3-pyridinyl)-(3-methyl-1,4-dithian-2-yl)methanone
CID 115385716
(3,4-dimethylphenyl)-[(2R)-pyrrolidin-2-yl]methanone
CID 42076609
(3,4-dimethylphenyl)-(1-hydroxycyclopentyl)methanone
CID 103447660
cis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid
CID 53471360
(1-ethylpyrazol-4-yl)-(3-methyl-1,4-dithian-2-yl)methanone
CID 115385636
azepan-2-yl-(3,4-dimethylphenyl)methanone
CID 116582591
(3-ethyl-1,4-dithian-2-yl)-(2,4,5-trimethylphenyl)methanone
CID 113299297
(3,4-dimethylcyclohexa-2,4-dien-1-yl)-(3,4-dimethylphenyl)methanone
CID 59877848

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone?
The IUPAC name of (3,4-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone (CID 115385802) is (3,4-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone?
The canonical SMILES for (3,4-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone is Cc1ccc(C(=O)C2SCCSC2C)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone?
The InChIKey is ZEKLVZMVGWUWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS2/c1-9-4-5-12(8-10(9)2)13(15)14-11(3)16-6-7-17-14/h4-5,8,11,14H,6-7H2,1-3H3.
What are the key properties of (3,4-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone?
(3,4-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone has a molecular weight of 266.43 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone is sourced from PubChem (CID 115385802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).