(2,5-dimethoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanol

C15H22O3S2 — CID 115386537

IUPAC(2,5-dimethoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanol
SMILESCCC1SCCSC1C(O)c1cc(OC)ccc1OC
InChIInChI=1S/C15H22O3S2/c1-4-13-15(20-8-7-19-13)14(16)11-9-10(17-2)5-6-12(11)18-3/h5-6,9,13-16H,4,7-8H2,1-3H3
InChIKeyNEPHPXYDERSGQG-UHFFFAOYSA-N
MW314.47 g/mol
LogP3.36
Rot. Bonds5

About (2,5-dimethoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanol

(2,5-dimethoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanol (PubChem CID 115386537) has the molecular formula C15H22O3S2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (2,5-dimethoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanol.

Molecular Properties

Compound Name(2,5-dimethoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanol
PubChem CID115386537
Molecular FormulaC15H22O3S2
Molecular Weight314.47 g/mol
Exact Mass314.10
IUPAC Name(2,5-dimethoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanol
SMILESCCC1SCCSC1C(O)c1cc(OC)ccc1OC
InChIInChI=1S/C15H22O3S2/c1-4-13-15(20-8-7-19-13)14(16)11-9-10(17-2)5-6-12(11)18-3/h5-6,9,13-16H,4,7-8H2,1-3H3
InChIKeyNEPHPXYDERSGQG-UHFFFAOYSA-N
XLogP3.36
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-dimethoxyphenyl)-(3-ethylcyclopentyl)methanol
CID 65411524
1-(3-ethyl-1,4-dithian-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 103395776
[(3-ethyl-1,4-dithian-2-yl)-(2-methoxy-5-methylphenyl)methyl]hydrazine
CID 105259892
N-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 103395777
1-(2,5-dimethoxyphenyl)butane-1,2-diol
CID 103454612
N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 79966705
(1R)-1-(2,5-dimethoxyphenyl)ethane-1,2-diol
CID 51666215
amino-(2,5-dimethoxyphenyl)methanol
CID 116939586
(3-ethyl-1,4-dithian-2-yl)-thiophen-3-ylmethanol
CID 115386492
(2,5-dimethoxyphenyl)-(1-methylcyclohexyl)methanol
CID 106828269
[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]azanium
CID 23238192
1-(2,5-dimethoxyphenyl)-2-propylpentan-1-ol
CID 82988193

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanol?
The IUPAC name of (2,5-dimethoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanol (CID 115386537) is (2,5-dimethoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanol.
What is the SMILES notation for (2,5-dimethoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanol?
The canonical SMILES for (2,5-dimethoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanol is CCC1SCCSC1C(O)c1cc(OC)ccc1OC.
What is the InChIKey of (2,5-dimethoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanol?
The InChIKey is NEPHPXYDERSGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S2/c1-4-13-15(20-8-7-19-13)14(16)11-9-10(17-2)5-6-12(11)18-3/h5-6,9,13-16H,4,7-8H2,1-3H3.
What are the key properties of (2,5-dimethoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanol?
(2,5-dimethoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanol has a molecular weight of 314.47 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanol is sourced from PubChem (CID 115386537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).