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

C6H11F3O2S — CID 66129131

IUPAC1,1,1-trifluoro-3-(3-hydroxypropylsulfanyl)propan-2-ol
SMILESOCCCSCC(O)C(F)(F)F
InChIInChI=1S/C6H11F3O2S/c7-6(8,9)5(11)4-12-3-1-2-10/h5,10-11H,1-4H2
InChIKeyKVUUKFIECBFNEO-UHFFFAOYSA-N
MW204.21 g/mol
LogP1.03
Rot. Bonds5

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

1,1,1-trifluoro-3-(3-hydroxypropylsulfanyl)propan-2-ol (PubChem CID 66129131) has the molecular formula C6H11F3O2S and a molecular weight of 204.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(3-hydroxypropylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(3-hydroxypropylsulfanyl)propan-2-ol
PubChem CID66129131
Molecular FormulaC6H11F3O2S
Molecular Weight204.21 g/mol
Exact Mass204.04
IUPAC Name1,1,1-trifluoro-3-(3-hydroxypropylsulfanyl)propan-2-ol
SMILESOCCCSCC(O)C(F)(F)F
InChIInChI=1S/C6H11F3O2S/c7-6(8,9)5(11)4-12-3-1-2-10/h5,10-11H,1-4H2
InChIKeyKVUUKFIECBFNEO-UHFFFAOYSA-N
XLogP1.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 51.03
H-Bond Donors ≤ 52
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-hydroxypropylsulfanyl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(3-hydroxypropylsulfanyl)propan-2-ol (CID 66129131) is 1,1,1-trifluoro-3-(3-hydroxypropylsulfanyl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(3-hydroxypropylsulfanyl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(3-hydroxypropylsulfanyl)propan-2-ol is OCCCSCC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(3-hydroxypropylsulfanyl)propan-2-ol?
The InChIKey is KVUUKFIECBFNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O2S/c7-6(8,9)5(11)4-12-3-1-2-10/h5,10-11H,1-4H2.
What are the key properties of 1,1,1-trifluoro-3-(3-hydroxypropylsulfanyl)propan-2-ol?
1,1,1-trifluoro-3-(3-hydroxypropylsulfanyl)propan-2-ol has a molecular weight of 204.21 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(3-hydroxypropylsulfanyl)propan-2-ol is sourced from PubChem (CID 66129131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).