[(3S,4S,6S)-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxan-2-yl]methanol

C15H21FO2S — CID 174062838

IUPAC[(3S,4S,6S)-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxan-2-yl]methanol
SMILESCC1[C@@H](C)[C@H](C)C(CO)O[C@H]1Sc1ccc(F)cc1
InChIInChI=1S/C15H21FO2S/c1-9-10(2)14(8-17)18-15(11(9)3)19-13-6-4-12(16)5-7-13/h4-7,9-11,14-15,17H,8H2,1-3H3/t9-,10-,11?,14?,15-/m0/s1
InChIKeyBENUQXPDNVHGHP-BZUOBEARSA-N
MW284.40 g/mol
LogP3.54
Rot. Bonds3

About [(3S,4S,6S)-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxan-2-yl]methanol

[(3S,4S,6S)-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxan-2-yl]methanol (PubChem CID 174062838) has the molecular formula C15H21FO2S and a molecular weight of 284.40 g/mol. Its IUPAC name is [(3S,4S,6S)-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxan-2-yl]methanol.

Molecular Properties

Compound Name[(3S,4S,6S)-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxan-2-yl]methanol
PubChem CID174062838
Molecular FormulaC15H21FO2S
Molecular Weight284.40 g/mol
Exact Mass284.12
IUPAC Name[(3S,4S,6S)-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxan-2-yl]methanol
SMILESCC1[C@@H](C)[C@H](C)C(CO)O[C@H]1Sc1ccc(F)cc1
InChIInChI=1S/C15H21FO2S/c1-9-10(2)14(8-17)18-15(11(9)3)19-13-6-4-12(16)5-7-13/h4-7,9-11,14-15,17H,8H2,1-3H3/t9-,10-,11?,14?,15-/m0/s1
InChIKeyBENUQXPDNVHGHP-BZUOBEARSA-N
XLogP3.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxan-2-yl]methanol?
The IUPAC name of [(3S,4S,6S)-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxan-2-yl]methanol (CID 174062838) is [(3S,4S,6S)-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxan-2-yl]methanol.
What is the SMILES notation for [(3S,4S,6S)-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxan-2-yl]methanol?
The canonical SMILES for [(3S,4S,6S)-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxan-2-yl]methanol is CC1[C@@H](C)[C@H](C)C(CO)O[C@H]1Sc1ccc(F)cc1.
What is the InChIKey of [(3S,4S,6S)-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxan-2-yl]methanol?
The InChIKey is BENUQXPDNVHGHP-BZUOBEARSA-N. The full InChI is InChI=1S/C15H21FO2S/c1-9-10(2)14(8-17)18-15(11(9)3)19-13-6-4-12(16)5-7-13/h4-7,9-11,14-15,17H,8H2,1-3H3/t9-,10-,11?,14?,15-/m0/s1.
What are the key properties of [(3S,4S,6S)-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxan-2-yl]methanol?
[(3S,4S,6S)-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxan-2-yl]methanol has a molecular weight of 284.40 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxan-2-yl]methanol is sourced from PubChem (CID 174062838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).