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

C13H17FOS2 — CID 115386459

IUPAC(3-ethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methanol
SMILESCCC1SCCSC1C(O)c1ccc(F)cc1
InChIInChI=1S/C13H17FOS2/c1-2-11-13(17-8-7-16-11)12(15)9-3-5-10(14)6-4-9/h3-6,11-13,15H,2,7-8H2,1H3
InChIKeyZEBLNHRZENANDM-UHFFFAOYSA-N
MW272.41 g/mol
LogP3.49
Rot. Bonds3

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

(3-ethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methanol (PubChem CID 115386459) has the molecular formula C13H17FOS2 and a molecular weight of 272.41 g/mol. Its IUPAC name is (3-ethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methanol.

Molecular Properties

Compound Name(3-ethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methanol
PubChem CID115386459
Molecular FormulaC13H17FOS2
Molecular Weight272.41 g/mol
Exact Mass272.07
IUPAC Name(3-ethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methanol
SMILESCCC1SCCSC1C(O)c1ccc(F)cc1
InChIInChI=1S/C13H17FOS2/c1-2-11-13(17-8-7-16-11)12(15)9-3-5-10(14)6-4-9/h3-6,11-13,15H,2,7-8H2,1H3
InChIKeyZEBLNHRZENANDM-UHFFFAOYSA-N
XLogP3.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-ethyl-1,4-dithian-2-yl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 113299723
(3-ethyl-1,4-dithian-2-yl)-thiophen-3-ylmethanol
CID 115386492
2,3-dihydro-1-benzofuran-5-yl-(3-ethyl-1,4-dithian-2-yl)methanol
CID 104542458
(3-ethyl-1,4-dithian-2-yl)-(1-propylpyrazol-4-yl)methanol
CID 113299465
(3-ethyl-1,4-dithian-2-yl)-(4-fluoro-2-methylphenyl)methanamine
CID 113299684
(3-ethyl-1,4-dithian-2-yl)-(4-methylphenyl)methanamine
CID 115387500
(2,5-dimethoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanol
CID 115386537
N-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 115388258
(4-chloro-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol
CID 114645209
(3-ethyl-1,4-dithian-2-yl)-(4-propylphenyl)methanamine
CID 115387540
(4-chloro-1-ethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol
CID 114645203
1-(3-ethyl-1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol
CID 115386461

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methanol?
The IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methanol (CID 115386459) is (3-ethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methanol.
What is the SMILES notation for (3-ethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methanol?
The canonical SMILES for (3-ethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methanol is CCC1SCCSC1C(O)c1ccc(F)cc1.
What is the InChIKey of (3-ethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methanol?
The InChIKey is ZEBLNHRZENANDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FOS2/c1-2-11-13(17-8-7-16-11)12(15)9-3-5-10(14)6-4-9/h3-6,11-13,15H,2,7-8H2,1H3.
What are the key properties of (3-ethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methanol?
(3-ethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methanol has a molecular weight of 272.41 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methanol is sourced from PubChem (CID 115386459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).