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

C13H16ClFOS2 — CID 113299433

IUPAC(4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanol
SMILESCCC1SCCSC1C(O)c1ccc(Cl)cc1F
InChIInChI=1S/C13H16ClFOS2/c1-2-11-13(18-6-5-17-11)12(16)9-4-3-8(14)7-10(9)15/h3-4,7,11-13,16H,2,5-6H2,1H3
InChIKeyHSMPYKIUHDQNJY-UHFFFAOYSA-N
MW306.86 g/mol
LogP4.14
Rot. Bonds3

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

(4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanol (PubChem CID 113299433) has the molecular formula C13H16ClFOS2 and a molecular weight of 306.86 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanol.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanol
PubChem CID113299433
Molecular FormulaC13H16ClFOS2
Molecular Weight306.86 g/mol
Exact Mass306.03
IUPAC Name(4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanol
SMILESCCC1SCCSC1C(O)c1ccc(Cl)cc1F
InChIInChI=1S/C13H16ClFOS2/c1-2-11-13(18-6-5-17-11)12(16)9-4-3-8(14)7-10(9)15/h3-4,7,11-13,16H,2,5-6H2,1H3
InChIKeyHSMPYKIUHDQNJY-UHFFFAOYSA-N
XLogP4.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.86
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-Chlorophenyl)(4-fluorophenyl)methanol
CID 12634874
(S)-1-(4-Chloro-2-fluorophenyl)ethan-1-ol
CID 26596773
(2R,4R,6S)-2-(4-chlorophenyl)-6-(ethylthiomethyl)-4-methyltetrahydro-2H-pyran-4-ol
CID 42599217
(4-Chlorophenyl)(3-fluorophenyl)methanol
CID 2757537
1-(4-Chlorophenyl)heptan-1-ol
CID 62608718
2-(4-Chlorophenyl)sulfanyl-1-(4-fluorophenyl)ethanol
CID 60714806
1-(4-Chlorophenyl)-3-(4-fluorophenyl)propan-1-ol
CID 169552868
Bis(4-chlorophenyl)-(1,3-dithian-2-yl)methanol
CID 101504483
1-(4-Chlorophenyl)hexan-1-ol
CID 11615437
1-(4-Chlorophenyl)-2-(methylsulfonyl)ethan-1-ol
CID 12153133
2-[(4-Chlorobenzyl)sulfanyl]-1,1-bis(4-fluorophenyl)-1-ethanol
CID 2767144
2-[(2-Chloro-4-fluorophenyl)methylsulfonyl]-1-phenylethanol
CID 45828916

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanol?
The IUPAC name of (4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanol (CID 113299433) is (4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanol.
What is the SMILES notation for (4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanol?
The canonical SMILES for (4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanol is CCC1SCCSC1C(O)c1ccc(Cl)cc1F.
What is the InChIKey of (4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanol?
The InChIKey is HSMPYKIUHDQNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFOS2/c1-2-11-13(18-6-5-17-11)12(16)9-4-3-8(14)7-10(9)15/h3-4,7,11-13,16H,2,5-6H2,1H3.
What are the key properties of (4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanol?
(4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanol has a molecular weight of 306.86 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanol is sourced from PubChem (CID 113299433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).