(2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde

C14H18O2S — CID 102089669

IUPAC(2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde
SMILESC[C@@H]1C[C@H](C)[C@@H](Sc2ccccc2)O[C@H]1C=O
InChIInChI=1S/C14H18O2S/c1-10-8-11(2)14(16-13(10)9-15)17-12-6-4-3-5-7-12/h3-7,9-11,13-14H,8H2,1-2H3/t10-,11+,13+,14-/m1/s1
InChIKeyFIWQMHFVHRHYNW-UVLXDEKHSA-N
MW250.36 g/mol
LogP3.36
Rot. Bonds3

About (2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde

(2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde (PubChem CID 102089669) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is (2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde
PubChem CID102089669
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name(2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde
SMILESC[C@@H]1C[C@H](C)[C@@H](Sc2ccccc2)O[C@H]1C=O
InChIInChI=1S/C14H18O2S/c1-10-8-11(2)14(16-13(10)9-15)17-12-6-4-3-5-7-12/h3-7,9-11,13-14H,8H2,1-2H3/t10-,11+,13+,14-/m1/s1
InChIKeyFIWQMHFVHRHYNW-UVLXDEKHSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-Fluoro-4-methoxy-5,6-dimethyl-3-phenylsulfanyloxane
CID 18729283
6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde
CID 18729299
1-[(1S,2R)-3-methoxy-2-phenylsulfanylcyclohex-3-en-1-yl]ethanone
CID 12308504
(2R)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-3-one
CID 139043667
1-(2-Fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one
CID 66053052
1-(4-Fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one
CID 66071368
1-(3-Fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one
CID 66073090
4-Ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde
CID 144946056
2-(2,4-Difluorophenyl)sulfanyl-1-(oxan-4-yl)propan-1-one
CID 155951367
1-Phenylthio-1-acetoxy-3-isopropyl-2-propanone
CID 538319
1-Acetoxy-1-(isopropyl)-3-phenylthio-2-propanone
CID 539120
1-Phenylthio-1-isopropyl-3-acetoxy-2-propanone
CID 596563

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde?
The IUPAC name of (2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde (CID 102089669) is (2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde.
What is the SMILES notation for (2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde?
The canonical SMILES for (2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde is C[C@@H]1C[C@H](C)[C@@H](Sc2ccccc2)O[C@H]1C=O.
What is the InChIKey of (2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde?
The InChIKey is FIWQMHFVHRHYNW-UVLXDEKHSA-N. The full InChI is InChI=1S/C14H18O2S/c1-10-8-11(2)14(16-13(10)9-15)17-12-6-4-3-5-7-12/h3-7,9-11,13-14H,8H2,1-2H3/t10-,11+,13+,14-/m1/s1.
What are the key properties of (2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde?
(2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde has a molecular weight of 250.36 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde is sourced from PubChem (CID 102089669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).