(2S,4R,6R)-2-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-methyloxan-4-ol

C15H21FO2S — CID 42599727

IUPAC(2S,4R,6R)-2-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-methyloxan-4-ol
SMILESCCSC[C@@H]1C[C@](C)(O)C[C@H](c2ccc(F)cc2)O1
InChIInChI=1S/C15H21FO2S/c1-3-19-10-13-8-15(2,17)9-14(18-13)11-4-6-12(16)7-5-11/h4-7,13-14,17H,3,8-10H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyFECQFEVAJTTZDO-ZNMIVQPWSA-N
MW284.40 g/mol
LogP3.55
Rot. Bonds4

About (2S,4R,6R)-2-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-methyloxan-4-ol

(2S,4R,6R)-2-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-methyloxan-4-ol (PubChem CID 42599727) has the molecular formula C15H21FO2S and a molecular weight of 284.40 g/mol. Its IUPAC name is (2S,4R,6R)-2-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-methyloxan-4-ol.

Molecular Properties

Compound Name(2S,4R,6R)-2-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-methyloxan-4-ol
PubChem CID42599727
Molecular FormulaC15H21FO2S
Molecular Weight284.40 g/mol
Exact Mass284.12
IUPAC Name(2S,4R,6R)-2-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-methyloxan-4-ol
SMILESCCSC[C@@H]1C[C@](C)(O)C[C@H](c2ccc(F)cc2)O1
InChIInChI=1S/C15H21FO2S/c1-3-19-10-13-8-15(2,17)9-14(18-13)11-4-6-12(16)7-5-11/h4-7,13-14,17H,3,8-10H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyFECQFEVAJTTZDO-ZNMIVQPWSA-N
XLogP3.55
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,6R)-2-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-methyloxan-4-ol?
The IUPAC name of (2S,4R,6R)-2-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-methyloxan-4-ol (CID 42599727) is (2S,4R,6R)-2-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-methyloxan-4-ol.
What is the SMILES notation for (2S,4R,6R)-2-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-methyloxan-4-ol?
The canonical SMILES for (2S,4R,6R)-2-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-methyloxan-4-ol is CCSC[C@@H]1C[C@](C)(O)C[C@H](c2ccc(F)cc2)O1.
What is the InChIKey of (2S,4R,6R)-2-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-methyloxan-4-ol?
The InChIKey is FECQFEVAJTTZDO-ZNMIVQPWSA-N. The full InChI is InChI=1S/C15H21FO2S/c1-3-19-10-13-8-15(2,17)9-14(18-13)11-4-6-12(16)7-5-11/h4-7,13-14,17H,3,8-10H2,1-2H3/t13-,14+,15-/m0/s1.
What are the key properties of (2S,4R,6R)-2-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-methyloxan-4-ol?
(2S,4R,6R)-2-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-methyloxan-4-ol has a molecular weight of 284.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6R)-2-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-methyloxan-4-ol is sourced from PubChem (CID 42599727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).