1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propan-2-ol

C7H13F3O2S — CID 63900854

IUPAC1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propan-2-ol
SMILESCOCCCSCC(O)C(F)(F)F
InChIInChI=1S/C7H13F3O2S/c1-12-3-2-4-13-5-6(11)7(8,9)10/h6,11H,2-5H2,1H3
InChIKeyCZZFQPXCRCUYBH-UHFFFAOYSA-N
MW218.24 g/mol
LogP1.68
Rot. Bonds6

About 1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propan-2-ol

1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propan-2-ol (PubChem CID 63900854) has the molecular formula C7H13F3O2S and a molecular weight of 218.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propan-2-ol
PubChem CID63900854
Molecular FormulaC7H13F3O2S
Molecular Weight218.24 g/mol
Exact Mass218.06
IUPAC Name1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propan-2-ol
SMILESCOCCCSCC(O)C(F)(F)F
InChIInChI=1S/C7H13F3O2S/c1-12-3-2-4-13-5-6(11)7(8,9)10/h6,11H,2-5H2,1H3
InChIKeyCZZFQPXCRCUYBH-UHFFFAOYSA-N
XLogP1.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propan-2-ol (CID 63900854) is 1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propan-2-ol is COCCCSCC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propan-2-ol?
The InChIKey is CZZFQPXCRCUYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O2S/c1-12-3-2-4-13-5-6(11)7(8,9)10/h6,11H,2-5H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propan-2-ol?
1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propan-2-ol has a molecular weight of 218.24 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propan-2-ol is sourced from PubChem (CID 63900854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).