(3R,6S)-2,3,5-trimethyl-6-phenylsulfanyloxan-4-ol

C14H20O2S — CID 60060351

IUPAC(3R,6S)-2,3,5-trimethyl-6-phenylsulfanyloxan-4-ol
SMILESC[C@H]1C(O[C@H](C(C1O)C)SC2=CC=CC=C2)C
InChIInChI=1S/C14H20O2S/c1-9-11(3)16-14(10(2)13(9)15)17-12-7-5-4-6-8-12/h4-11,13-15H,1-3H3/t9-,10?,11?,13?,14-/m0/s1
InChIKeyVZNSIVMDBBRDLQ-NZYXAWPISA-N
MW252.37 g/mol
LogP3.60
Rot. Bonds2

About (3R,6S)-2,3,5-trimethyl-6-phenylsulfanyloxan-4-ol

(3R,6S)-2,3,5-trimethyl-6-phenylsulfanyloxan-4-ol (PubChem CID 60060351) has the molecular formula C14H20O2S and a molecular weight of 252.37 g/mol. Its IUPAC name is (3R,6S)-2,3,5-trimethyl-6-phenylsulfanyloxan-4-ol.

Molecular Properties

Compound Name(3R,6S)-2,3,5-trimethyl-6-phenylsulfanyloxan-4-ol
PubChem CID60060351
Molecular FormulaC14H20O2S
Molecular Weight252.37 g/mol
Exact Mass252.12
IUPAC Name(3R,6S)-2,3,5-trimethyl-6-phenylsulfanyloxan-4-ol
SMILESC[C@H]1C(O[C@H](C(C1O)C)SC2=CC=CC=C2)C
InChIInChI=1S/C14H20O2S/c1-9-11(3)16-14(10(2)13(9)15)17-12-7-5-4-6-8-12/h4-11,13-15H,1-3H3/t9-,10?,11?,13?,14-/m0/s1
InChIKeyVZNSIVMDBBRDLQ-NZYXAWPISA-N
XLogP3.60
TPSA54.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity240

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl thio-beta-D-galactopyranoside
CID 2802071
2-methyl-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258403
(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(p-tolylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 7315241
2-(Phenylsulfanyl)cyclohexanol
CID 278135
alpha-D-Glucopyranoside, phenyl 1-thio-
CID 54171670
Phenyl beta-D-thiogalactopyranoside
CID 314404
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(4-propan-2-ylphenyl)sulfanyloxane-3,4,5-triol
CID 172461518
trans-2-(p-Tolylthio)cyclohexanol
CID 11535899
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclohexan-1-ol
CID 12922227
3-Methyl-1-(phenylsulfanyl)butan-2-ol
CID 12562878
4-Methyl-2-(phenylthio)tetrahydro-2H-pyran
CID 361775
4-[Methoxy(phenylsulfanyl)methyl]oxan-4-ol
CID 10800955

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-2,3,5-trimethyl-6-phenylsulfanyloxan-4-ol?
The IUPAC name of (3R,6S)-2,3,5-trimethyl-6-phenylsulfanyloxan-4-ol (CID 60060351) is (3R,6S)-2,3,5-trimethyl-6-phenylsulfanyloxan-4-ol.
What is the SMILES notation for (3R,6S)-2,3,5-trimethyl-6-phenylsulfanyloxan-4-ol?
The canonical SMILES for (3R,6S)-2,3,5-trimethyl-6-phenylsulfanyloxan-4-ol is C[C@H]1C(O[C@H](C(C1O)C)SC2=CC=CC=C2)C.
What is the InChIKey of (3R,6S)-2,3,5-trimethyl-6-phenylsulfanyloxan-4-ol?
The InChIKey is VZNSIVMDBBRDLQ-NZYXAWPISA-N. The full InChI is InChI=1S/C14H20O2S/c1-9-11(3)16-14(10(2)13(9)15)17-12-7-5-4-6-8-12/h4-11,13-15H,1-3H3/t9-,10?,11?,13?,14-/m0/s1.
What are the key properties of (3R,6S)-2,3,5-trimethyl-6-phenylsulfanyloxan-4-ol?
(3R,6S)-2,3,5-trimethyl-6-phenylsulfanyloxan-4-ol has a molecular weight of 252.37 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-2,3,5-trimethyl-6-phenylsulfanyloxan-4-ol is sourced from PubChem (CID 60060351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).