2-[3-(methoxymethyl)phenyl]-1,3-dithiane

C12H16OS2 — CID 121001327

IUPAC2-[3-(methoxymethyl)phenyl]-1,3-dithiane
SMILESCOCc1cccc(C2SCCCS2)c1
InChIInChI=1S/C12H16OS2/c1-13-9-10-4-2-5-11(8-10)12-14-6-3-7-15-12/h2,4-5,8,12H,3,6-7,9H2,1H3
InChIKeyILYOJATXICKFIL-UHFFFAOYSA-N
MW240.39 g/mol
LogP3.70
Rot. Bonds3

About 2-[3-(methoxymethyl)phenyl]-1,3-dithiane

2-[3-(methoxymethyl)phenyl]-1,3-dithiane (PubChem CID 121001327) has the molecular formula C12H16OS2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)phenyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[3-(methoxymethyl)phenyl]-1,3-dithiane
PubChem CID121001327
Molecular FormulaC12H16OS2
Molecular Weight240.39 g/mol
Exact Mass240.06
IUPAC Name2-[3-(methoxymethyl)phenyl]-1,3-dithiane
SMILESCOCc1cccc(C2SCCCS2)c1
InChIInChI=1S/C12H16OS2/c1-13-9-10-4-2-5-11(8-10)12-14-6-3-7-15-12/h2,4-5,8,12H,3,6-7,9H2,1H3
InChIKeyILYOJATXICKFIL-UHFFFAOYSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(1,3-dithian-2-yl)phenyl]-2-methoxyacetamide
CID 32967833
N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine
CID 80600459
[3-(methoxymethyl)phenyl]methanamine
CID 16787292
N-[[3-(methoxymethyl)phenyl]methyl]cyclohexanamine
CID 54896835
N-[[3-(methoxymethyl)phenyl]methyl]cyclooctanamine
CID 54896500
1-ethyl-3-(methoxymethyl)benzene
CID 54065687
4-[3-(methoxymethyl)phenyl]-5-methylpyrrolidin-2-one
CID 66106095
3-cyclopentyl-4-[3-(methoxymethyl)phenyl]piperidine
CID 115927122
[5-[3-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
CID 117341076
N-[[3-(methoxymethyl)phenyl]methyl]-2,6-dimethylcyclohexan-1-amine
CID 54896550
trans-(1S,3S)-3-[3-(methoxymethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 178202509
(4S)-2-[3-(methoxymethyl)phenyl]-6-methyl-3,4-dihydro-2H-chromen-4-amine
CID 104946428

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)phenyl]-1,3-dithiane?
The IUPAC name of 2-[3-(methoxymethyl)phenyl]-1,3-dithiane (CID 121001327) is 2-[3-(methoxymethyl)phenyl]-1,3-dithiane.
What is the SMILES notation for 2-[3-(methoxymethyl)phenyl]-1,3-dithiane?
The canonical SMILES for 2-[3-(methoxymethyl)phenyl]-1,3-dithiane is COCc1cccc(C2SCCCS2)c1.
What is the InChIKey of 2-[3-(methoxymethyl)phenyl]-1,3-dithiane?
The InChIKey is ILYOJATXICKFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS2/c1-13-9-10-4-2-5-11(8-10)12-14-6-3-7-15-12/h2,4-5,8,12H,3,6-7,9H2,1H3.
What are the key properties of 2-[3-(methoxymethyl)phenyl]-1,3-dithiane?
2-[3-(methoxymethyl)phenyl]-1,3-dithiane has a molecular weight of 240.39 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)phenyl]-1,3-dithiane is sourced from PubChem (CID 121001327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).