4-[methoxy(phenylsulfanyl)methyl]oxan-4-ol

C13H18O3S — CID 10800955

IUPAC4-[methoxy(phenylsulfanyl)methyl]oxan-4-ol
SMILESCOC(Sc1ccccc1)C1(O)CCOCC1
InChIInChI=1S/C13H18O3S/c1-15-12(13(14)7-9-16-10-8-13)17-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3
InChIKeyVXWXVDOGVJAVIQ-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.29
Rot. Bonds4

About 4-[methoxy(phenylsulfanyl)methyl]oxan-4-ol

4-[methoxy(phenylsulfanyl)methyl]oxan-4-ol (PubChem CID 10800955) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-[methoxy(phenylsulfanyl)methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[methoxy(phenylsulfanyl)methyl]oxan-4-ol
PubChem CID10800955
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name4-[methoxy(phenylsulfanyl)methyl]oxan-4-ol
SMILESCOC(Sc1ccccc1)C1(O)CCOCC1
InChIInChI=1S/C13H18O3S/c1-15-12(13(14)7-9-16-10-8-13)17-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3
InChIKeyVXWXVDOGVJAVIQ-UHFFFAOYSA-N
XLogP2.29
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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
alpha-D-Glucopyranoside, phenyl 1-thio-
CID 54171670
Phenyl beta-D-thiogalactopyranoside
CID 314404
1-(Phenylsulfanyl)-3-[(propan-2-yl)oxy]propan-2-ol
CID 60670968
4-Methyl-2-(phenylthio)tetrahydro-2H-pyran
CID 361775
1-Ethoxy-3-phenylsulfanylpropan-2-ol
CID 2953136
4-[Methoxy(phenylsulfanyl)methyl]thian-4-ol
CID 10802014
Phenyl 1-thio-beta-D-xylopyranoside
CID 10466912
Phenyl 1-thio-beta-D-glucopyranoside
CID 10934592
Phenyl alpha-D-thiomannopyranoside
CID 10945584

Frequently Asked Questions

What is the IUPAC name of 4-[methoxy(phenylsulfanyl)methyl]oxan-4-ol?
The IUPAC name of 4-[methoxy(phenylsulfanyl)methyl]oxan-4-ol (CID 10800955) is 4-[methoxy(phenylsulfanyl)methyl]oxan-4-ol.
What is the SMILES notation for 4-[methoxy(phenylsulfanyl)methyl]oxan-4-ol?
The canonical SMILES for 4-[methoxy(phenylsulfanyl)methyl]oxan-4-ol is COC(Sc1ccccc1)C1(O)CCOCC1.
What is the InChIKey of 4-[methoxy(phenylsulfanyl)methyl]oxan-4-ol?
The InChIKey is VXWXVDOGVJAVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-15-12(13(14)7-9-16-10-8-13)17-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3.
What are the key properties of 4-[methoxy(phenylsulfanyl)methyl]oxan-4-ol?
4-[methoxy(phenylsulfanyl)methyl]oxan-4-ol has a molecular weight of 254.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methoxy(phenylsulfanyl)methyl]oxan-4-ol is sourced from PubChem (CID 10800955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).