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

C13H16OS2 — CID 79973595

IUPAC(3,4-dimethylphenyl)-(1,4-dithian-2-yl)methanone
SMILESCc1ccc(C(=O)C2CSCCS2)cc1C
InChIInChI=1S/C13H16OS2/c1-9-3-4-11(7-10(9)2)13(14)12-8-15-5-6-16-12/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyIXYBOOHXOIALPJ-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.33
Rot. Bonds2

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

(3,4-dimethylphenyl)-(1,4-dithian-2-yl)methanone (PubChem CID 79973595) has the molecular formula C13H16OS2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-(1,4-dithian-2-yl)methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-(1,4-dithian-2-yl)methanone
PubChem CID79973595
Molecular FormulaC13H16OS2
Molecular Weight252.40 g/mol
Exact Mass252.06
IUPAC Name(3,4-dimethylphenyl)-(1,4-dithian-2-yl)methanone
SMILESCc1ccc(C(=O)C2CSCCS2)cc1C
InChIInChI=1S/C13H16OS2/c1-9-3-4-11(7-10(9)2)13(14)12-8-15-5-6-16-12/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyIXYBOOHXOIALPJ-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-dithian-2-yl-(4-ethylphenyl)methanone
CID 79972415
(3,4-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone
CID 115385802
1,4-dithian-2-yl-(4-propan-2-yloxyphenyl)methanone
CID 79970623
(3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone
CID 115386032
(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methanone
CID 79972621
(3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanone
CID 107359400
(5,6-dimethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanone
CID 107128449
azepan-2-yl-(3,4-dimethylphenyl)methanone
CID 116582591
(2,3-dichlorophenyl)-(1,4-dithian-2-yl)methanone
CID 79973397
(3,4-dimethylphenyl)-[(2R)-pyrrolidin-2-yl]methanone
CID 42076609
(3,4-dimethylcyclohexa-2,4-dien-1-yl)-(3,4-dimethylphenyl)methanone
CID 59877848
(3-bromo-2,6-difluorophenyl)-(1,4-dithian-2-yl)methanone
CID 106941806

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-(1,4-dithian-2-yl)methanone?
The IUPAC name of (3,4-dimethylphenyl)-(1,4-dithian-2-yl)methanone (CID 79973595) is (3,4-dimethylphenyl)-(1,4-dithian-2-yl)methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-(1,4-dithian-2-yl)methanone?
The canonical SMILES for (3,4-dimethylphenyl)-(1,4-dithian-2-yl)methanone is Cc1ccc(C(=O)C2CSCCS2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-(1,4-dithian-2-yl)methanone?
The InChIKey is IXYBOOHXOIALPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS2/c1-9-3-4-11(7-10(9)2)13(14)12-8-15-5-6-16-12/h3-4,7,12H,5-6,8H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl)-(1,4-dithian-2-yl)methanone?
(3,4-dimethylphenyl)-(1,4-dithian-2-yl)methanone has a molecular weight of 252.40 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-(1,4-dithian-2-yl)methanone is sourced from PubChem (CID 79973595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).