4-(1,3-dithian-2-yl)-2,6-dimethoxyphenol

C12H16O3S2 — CID 86189295

IUPAC4-(1,3-dithian-2-yl)-2,6-dimethoxyphenol
SMILESCOc1cc(C2SCCCS2)cc(OC)c1O
InChIInChI=1S/C12H16O3S2/c1-14-9-6-8(7-10(15-2)11(9)13)12-16-4-3-5-17-12/h6-7,12-13H,3-5H2,1-2H3
InChIKeyPKDQHFUHWCWMQD-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.28
Rot. Bonds3

About 4-(1,3-dithian-2-yl)-2,6-dimethoxyphenol

4-(1,3-dithian-2-yl)-2,6-dimethoxyphenol (PubChem CID 86189295) has the molecular formula C12H16O3S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-(1,3-dithian-2-yl)-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-(1,3-dithian-2-yl)-2,6-dimethoxyphenol
PubChem CID86189295
Molecular FormulaC12H16O3S2
Molecular Weight272.39 g/mol
Exact Mass272.05
IUPAC Name4-(1,3-dithian-2-yl)-2,6-dimethoxyphenol
SMILESCOc1cc(C2SCCCS2)cc(OC)c1O
InChIInChI=1S/C12H16O3S2/c1-14-9-6-8(7-10(15-2)11(9)13)12-16-4-3-5-17-12/h6-7,12-13H,3-5H2,1-2H3
InChIKeyPKDQHFUHWCWMQD-UHFFFAOYSA-N
XLogP3.28
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-yl)-2,6-dimethoxyphenol?
The IUPAC name of 4-(1,3-dithian-2-yl)-2,6-dimethoxyphenol (CID 86189295) is 4-(1,3-dithian-2-yl)-2,6-dimethoxyphenol.
What is the SMILES notation for 4-(1,3-dithian-2-yl)-2,6-dimethoxyphenol?
The canonical SMILES for 4-(1,3-dithian-2-yl)-2,6-dimethoxyphenol is COc1cc(C2SCCCS2)cc(OC)c1O.
What is the InChIKey of 4-(1,3-dithian-2-yl)-2,6-dimethoxyphenol?
The InChIKey is PKDQHFUHWCWMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S2/c1-14-9-6-8(7-10(15-2)11(9)13)12-16-4-3-5-17-12/h6-7,12-13H,3-5H2,1-2H3.
What are the key properties of 4-(1,3-dithian-2-yl)-2,6-dimethoxyphenol?
4-(1,3-dithian-2-yl)-2,6-dimethoxyphenol has a molecular weight of 272.39 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithian-2-yl)-2,6-dimethoxyphenol is sourced from PubChem (CID 86189295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).