3-[methoxy(phenylsulfanyl)methyl]thiolan-3-ol

C12H16O2S2 — CID 10825000

IUPAC3-[methoxy(phenylsulfanyl)methyl]thiolan-3-ol
SMILESCOC(Sc1ccccc1)C1(O)CCSC1
InChIInChI=1S/C12H16O2S2/c1-14-11(12(13)7-8-15-9-12)16-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3
InChIKeyZMDVEXCXIPPWPS-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.62
Rot. Bonds4

About 3-[methoxy(phenylsulfanyl)methyl]thiolan-3-ol

3-[methoxy(phenylsulfanyl)methyl]thiolan-3-ol (PubChem CID 10825000) has the molecular formula C12H16O2S2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-[methoxy(phenylsulfanyl)methyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[methoxy(phenylsulfanyl)methyl]thiolan-3-ol
PubChem CID10825000
Molecular FormulaC12H16O2S2
Molecular Weight256.39 g/mol
Exact Mass256.06
IUPAC Name3-[methoxy(phenylsulfanyl)methyl]thiolan-3-ol
SMILESCOC(Sc1ccccc1)C1(O)CCSC1
InChIInChI=1S/C12H16O2S2/c1-14-11(12(13)7-8-15-9-12)16-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3
InChIKeyZMDVEXCXIPPWPS-UHFFFAOYSA-N
XLogP2.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.62
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

1-(Phenylsulfanyl)-3-[(propan-2-yl)oxy]propan-2-ol
CID 60670968
1-Ethoxy-3-phenylsulfanylpropan-2-ol
CID 2953136
4-[Methoxy(phenylsulfanyl)methyl]oxan-4-ol
CID 10800955
4-[Methoxy(phenylsulfanyl)methyl]thian-4-ol
CID 10802014
2,2-Dimethyl-5-(phenylthio)tetrahydrofuran
CID 361780
[(2R,3S,5R)-3-fluoro-5-phenylsulfanyloxolan-2-yl]methanol
CID 67645319
2-[(4-Fluorophenyl)sulfanylmethyl]-1-methoxybutane-1,2-diol
CID 163489041
2,3-Dimethyl-1,4-bis(phenylsulfanyl)butane-2,3-diol
CID 59467555
3-Methyl-2-(phenylsulfanylmethyl)oxolan-2-ol
CID 10585253
1-Methoxy-1-phenylsulfanyloctan-2-ol
CID 12572021
1-Methoxy-3,3-dimethyl-1-phenylsulfanylbutan-2-ol
CID 14227218
(2S,3R)-1-phenylsulfanylhexane-2,3-diol
CID 14936043

Frequently Asked Questions

What is the IUPAC name of 3-[methoxy(phenylsulfanyl)methyl]thiolan-3-ol?
The IUPAC name of 3-[methoxy(phenylsulfanyl)methyl]thiolan-3-ol (CID 10825000) is 3-[methoxy(phenylsulfanyl)methyl]thiolan-3-ol.
What is the SMILES notation for 3-[methoxy(phenylsulfanyl)methyl]thiolan-3-ol?
The canonical SMILES for 3-[methoxy(phenylsulfanyl)methyl]thiolan-3-ol is COC(Sc1ccccc1)C1(O)CCSC1.
What is the InChIKey of 3-[methoxy(phenylsulfanyl)methyl]thiolan-3-ol?
The InChIKey is ZMDVEXCXIPPWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S2/c1-14-11(12(13)7-8-15-9-12)16-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3.
What are the key properties of 3-[methoxy(phenylsulfanyl)methyl]thiolan-3-ol?
3-[methoxy(phenylsulfanyl)methyl]thiolan-3-ol has a molecular weight of 256.39 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methoxy(phenylsulfanyl)methyl]thiolan-3-ol is sourced from PubChem (CID 10825000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).