3-fluoro-2-methoxy-1,1,1-tris(methylsulfanyl)propan-2-ol

C7H15FO2S3 — CID 10422051

IUPAC3-fluoro-2-methoxy-1,1,1-tris(methylsulfanyl)propan-2-ol
SMILESCOC(O)(CF)C(SC)(SC)SC
InChIInChI=1S/C7H15FO2S3/c1-10-6(9,5-8)7(11-2,12-3)13-4/h9H,5H2,1-4H3
InChIKeyNECHHYLEQAGMNS-UHFFFAOYSA-N
MW246.39 g/mol
LogP2.03
Rot. Bonds6

About 3-fluoro-2-methoxy-1,1,1-tris(methylsulfanyl)propan-2-ol

3-fluoro-2-methoxy-1,1,1-tris(methylsulfanyl)propan-2-ol (PubChem CID 10422051) has the molecular formula C7H15FO2S3 and a molecular weight of 246.39 g/mol. Its IUPAC name is 3-fluoro-2-methoxy-1,1,1-tris(methylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name3-fluoro-2-methoxy-1,1,1-tris(methylsulfanyl)propan-2-ol
PubChem CID10422051
Molecular FormulaC7H15FO2S3
Molecular Weight246.39 g/mol
Exact Mass246.02
IUPAC Name3-fluoro-2-methoxy-1,1,1-tris(methylsulfanyl)propan-2-ol
SMILESCOC(O)(CF)C(SC)(SC)SC
InChIInChI=1S/C7H15FO2S3/c1-10-6(9,5-8)7(11-2,12-3)13-4/h9H,5H2,1-4H3
InChIKeyNECHHYLEQAGMNS-UHFFFAOYSA-N
XLogP2.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methoxy-1,1,1-tris(methylsulfanyl)propan-2-ol?
The IUPAC name of 3-fluoro-2-methoxy-1,1,1-tris(methylsulfanyl)propan-2-ol (CID 10422051) is 3-fluoro-2-methoxy-1,1,1-tris(methylsulfanyl)propan-2-ol.
What is the SMILES notation for 3-fluoro-2-methoxy-1,1,1-tris(methylsulfanyl)propan-2-ol?
The canonical SMILES for 3-fluoro-2-methoxy-1,1,1-tris(methylsulfanyl)propan-2-ol is COC(O)(CF)C(SC)(SC)SC.
What is the InChIKey of 3-fluoro-2-methoxy-1,1,1-tris(methylsulfanyl)propan-2-ol?
The InChIKey is NECHHYLEQAGMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15FO2S3/c1-10-6(9,5-8)7(11-2,12-3)13-4/h9H,5H2,1-4H3.
What are the key properties of 3-fluoro-2-methoxy-1,1,1-tris(methylsulfanyl)propan-2-ol?
3-fluoro-2-methoxy-1,1,1-tris(methylsulfanyl)propan-2-ol has a molecular weight of 246.39 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methoxy-1,1,1-tris(methylsulfanyl)propan-2-ol is sourced from PubChem (CID 10422051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).