(3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane

C16H23FOS — CID 174062837

IUPAC(3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane
SMILESCCC1O[C@@H](Sc2ccc(F)cc2)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C16H23FOS/c1-5-15-11(3)10(2)12(4)16(18-15)19-14-8-6-13(17)7-9-14/h6-12,15-16H,5H2,1-4H3/t10-,11-,12?,15?,16-/m0/s1
InChIKeyBZWCDQSESXGPGV-VKJWFWBLSA-N
MW282.42 g/mol
LogP4.96
Rot. Bonds3

About (3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane

(3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane (PubChem CID 174062837) has the molecular formula C16H23FOS and a molecular weight of 282.42 g/mol. Its IUPAC name is (3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane.

Molecular Properties

Compound Name(3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane
PubChem CID174062837
Molecular FormulaC16H23FOS
Molecular Weight282.42 g/mol
Exact Mass282.15
IUPAC Name(3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane
SMILESCCC1O[C@@H](Sc2ccc(F)cc2)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C16H23FOS/c1-5-15-11(3)10(2)12(4)16(18-15)19-14-8-6-13(17)7-9-14/h6-12,15-16H,5H2,1-4H3/t10-,11-,12?,15?,16-/m0/s1
InChIKeyBZWCDQSESXGPGV-VKJWFWBLSA-N
XLogP4.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane?
The IUPAC name of (3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane (CID 174062837) is (3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane.
What is the SMILES notation for (3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane?
The canonical SMILES for (3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane is CCC1O[C@@H](Sc2ccc(F)cc2)C(C)[C@@H](C)[C@@H]1C.
What is the InChIKey of (3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane?
The InChIKey is BZWCDQSESXGPGV-VKJWFWBLSA-N. The full InChI is InChI=1S/C16H23FOS/c1-5-15-11(3)10(2)12(4)16(18-15)19-14-8-6-13(17)7-9-14/h6-12,15-16H,5H2,1-4H3/t10-,11-,12?,15?,16-/m0/s1.
What are the key properties of (3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane?
(3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane has a molecular weight of 282.42 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane is sourced from PubChem (CID 174062837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).