(4-ethoxyphenyl)-(1,4-oxathian-2-yl)methanol

C13H18O3S — CID 79963801

IUPAC(4-ethoxyphenyl)-(1,4-oxathian-2-yl)methanol
SMILESCCOc1ccc(C(O)C2CSCCO2)cc1
InChIInChI=1S/C13H18O3S/c1-2-15-11-5-3-10(4-6-11)13(14)12-9-17-8-7-16-12/h3-6,12-14H,2,7-9H2,1H3
InChIKeyLTIFPKVMKBHAHQ-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.25
Rot. Bonds4

About (4-ethoxyphenyl)-(1,4-oxathian-2-yl)methanol

(4-ethoxyphenyl)-(1,4-oxathian-2-yl)methanol (PubChem CID 79963801) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is (4-ethoxyphenyl)-(1,4-oxathian-2-yl)methanol.

Molecular Properties

Compound Name(4-ethoxyphenyl)-(1,4-oxathian-2-yl)methanol
PubChem CID79963801
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name(4-ethoxyphenyl)-(1,4-oxathian-2-yl)methanol
SMILESCCOc1ccc(C(O)C2CSCCO2)cc1
InChIInChI=1S/C13H18O3S/c1-2-15-11-5-3-10(4-6-11)13(14)12-9-17-8-7-16-12/h3-6,12-14H,2,7-9H2,1H3
InChIKeyLTIFPKVMKBHAHQ-UHFFFAOYSA-N
XLogP2.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

naphthalen-2-yl(1,4-oxathian-2-yl)methanol
CID 79963790
(3,5-dimethylphenyl)-(1,4-oxathian-2-yl)methanol
CID 79963902
(3-cyclopropyloxyphenyl)-(1,4-oxathian-2-yl)methanol
CID 114521401
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol
CID 106600903
1,4-oxathian-2-yl-(1-propylpyrazol-4-yl)methanol
CID 79962789
(5-methyl-3-pyridinyl)-(1,4-oxathian-2-yl)methanol
CID 115374196
(4-cyclopropyloxyphenyl)-(1,4-oxathian-2-yl)methanamine
CID 114519626
(3,5-dimethoxypyrazin-2-yl)-(1,4-oxathian-2-yl)methanol
CID 113404119
(R)-(4-ethoxyphenyl)-piperidin-1-ium-4-ylmethanol
CID 7348196
1,4-oxathian-2-yl-[3-(trifluoromethyl)phenyl]methanol
CID 79963910
1-(4-ethoxyphenyl)-N-methyl-1-(thiolan-3-yl)methanamine
CID 105140814
N-[(2-ethoxyphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
CID 79968791

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)-(1,4-oxathian-2-yl)methanol?
The IUPAC name of (4-ethoxyphenyl)-(1,4-oxathian-2-yl)methanol (CID 79963801) is (4-ethoxyphenyl)-(1,4-oxathian-2-yl)methanol.
What is the SMILES notation for (4-ethoxyphenyl)-(1,4-oxathian-2-yl)methanol?
The canonical SMILES for (4-ethoxyphenyl)-(1,4-oxathian-2-yl)methanol is CCOc1ccc(C(O)C2CSCCO2)cc1.
What is the InChIKey of (4-ethoxyphenyl)-(1,4-oxathian-2-yl)methanol?
The InChIKey is LTIFPKVMKBHAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-2-15-11-5-3-10(4-6-11)13(14)12-9-17-8-7-16-12/h3-6,12-14H,2,7-9H2,1H3.
What are the key properties of (4-ethoxyphenyl)-(1,4-oxathian-2-yl)methanol?
(4-ethoxyphenyl)-(1,4-oxathian-2-yl)methanol has a molecular weight of 254.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)-(1,4-oxathian-2-yl)methanol is sourced from PubChem (CID 79963801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).