3-benzylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol

C11H13F3O2S — CID 139666791

IUPAC3-benzylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol
SMILESCOC(SCc1ccccc1)C(O)C(F)(F)F
InChIInChI=1S/C11H13F3O2S/c1-16-10(9(15)11(12,13)14)17-7-8-5-3-2-4-6-8/h2-6,9-10,15H,7H2,1H3
InChIKeyHWYSCSCAMSNPIF-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.82
Rot. Bonds5

About 3-benzylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol

3-benzylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol (PubChem CID 139666791) has the molecular formula C11H13F3O2S and a molecular weight of 266.28 g/mol. Its IUPAC name is 3-benzylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol.

Molecular Properties

Compound Name3-benzylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol
PubChem CID139666791
Molecular FormulaC11H13F3O2S
Molecular Weight266.28 g/mol
Exact Mass266.06
IUPAC Name3-benzylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol
SMILESCOC(SCc1ccccc1)C(O)C(F)(F)F
InChIInChI=1S/C11H13F3O2S/c1-16-10(9(15)11(12,13)14)17-7-8-5-3-2-4-6-8/h2-6,9-10,15H,7H2,1H3
InChIKeyHWYSCSCAMSNPIF-UHFFFAOYSA-N
XLogP2.82
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Benzylsulfonyl)-3-isopropoxy-2-propanol
CID 2842815
1-(Benzylsulfinyl)-3-ethoxy-2-propanol
CID 3670604
1,1,1-Trifluoro-3-(2-phenylethylsulfanyl)propane-2,2-diol
CID 44569912
2-(Benzylthio)ethanol
CID 77486
1-(Benzylsulfinyl)-3-isopropoxy-2-propanol
CID 2843110
1,2-Propanediol, 3-(o-tolylthio)-
CID 115624
1,2-Propanediol, 3-(p-tolylthio)-
CID 115625
2-[(4-Fluorobenzyl)thio]ethanol
CID 335545
2-[(3-Fluorobenzyl)thio]ethanol
CID 12779321
(2S)-1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-ol
CID 25049747
(2S)-1,1-difluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10489870
Ctk3H9773
CID 10657326

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol?
The IUPAC name of 3-benzylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol (CID 139666791) is 3-benzylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol.
What is the SMILES notation for 3-benzylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol?
The canonical SMILES for 3-benzylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol is COC(SCc1ccccc1)C(O)C(F)(F)F.
What is the InChIKey of 3-benzylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol?
The InChIKey is HWYSCSCAMSNPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O2S/c1-16-10(9(15)11(12,13)14)17-7-8-5-3-2-4-6-8/h2-6,9-10,15H,7H2,1H3.
What are the key properties of 3-benzylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol?
3-benzylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol has a molecular weight of 266.28 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol is sourced from PubChem (CID 139666791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).