1,1,1-trifluoro-3-propylsulfanylpropan-2-ol

C6H11F3OS — CID 63899615

IUPAC1,1,1-trifluoro-3-propylsulfanylpropan-2-ol
SMILESCCCSCC(O)C(F)(F)F
InChIInChI=1S/C6H11F3OS/c1-2-3-11-4-5(10)6(7,8)9/h5,10H,2-4H2,1H3
InChIKeyRWDCSCMFOBTMRR-UHFFFAOYSA-N
MW188.21 g/mol
LogP2.05
Rot. Bonds4

About 1,1,1-trifluoro-3-propylsulfanylpropan-2-ol

1,1,1-trifluoro-3-propylsulfanylpropan-2-ol (PubChem CID 63899615) has the molecular formula C6H11F3OS and a molecular weight of 188.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-propylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-propylsulfanylpropan-2-ol
PubChem CID63899615
Molecular FormulaC6H11F3OS
Molecular Weight188.21 g/mol
Exact Mass188.05
IUPAC Name1,1,1-trifluoro-3-propylsulfanylpropan-2-ol
SMILESCCCSCC(O)C(F)(F)F
InChIInChI=1S/C6H11F3OS/c1-2-3-11-4-5(10)6(7,8)9/h5,10H,2-4H2,1H3
InChIKeyRWDCSCMFOBTMRR-UHFFFAOYSA-N
XLogP2.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-propylsulfanylpropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-propylsulfanylpropan-2-ol (CID 63899615) is 1,1,1-trifluoro-3-propylsulfanylpropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-propylsulfanylpropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-propylsulfanylpropan-2-ol is CCCSCC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-propylsulfanylpropan-2-ol?
The InChIKey is RWDCSCMFOBTMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3OS/c1-2-3-11-4-5(10)6(7,8)9/h5,10H,2-4H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-propylsulfanylpropan-2-ol?
1,1,1-trifluoro-3-propylsulfanylpropan-2-ol has a molecular weight of 188.21 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-propylsulfanylpropan-2-ol is sourced from PubChem (CID 63899615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).