(4S)-1,1,1-trifluoro-4-(methylsulfanylmethyl)hexane-2,2-diol

C8H15F3O2S — CID 129153537

IUPAC(4S)-1,1,1-trifluoro-4-(methylsulfanylmethyl)hexane-2,2-diol
SMILESCC[C@H](CSC)CC(O)(O)C(F)(F)F
InChIInChI=1S/C8H15F3O2S/c1-3-6(5-14-2)4-7(12,13)8(9,10)11/h6,12-13H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyCXDCBMRAUDTBNT-LURJTMIESA-N
MW232.27 g/mol
LogP2.01
Rot. Bonds5

About (4S)-1,1,1-trifluoro-4-(methylsulfanylmethyl)hexane-2,2-diol

(4S)-1,1,1-trifluoro-4-(methylsulfanylmethyl)hexane-2,2-diol (PubChem CID 129153537) has the molecular formula C8H15F3O2S and a molecular weight of 232.27 g/mol. Its IUPAC name is (4S)-1,1,1-trifluoro-4-(methylsulfanylmethyl)hexane-2,2-diol.

Molecular Properties

Compound Name(4S)-1,1,1-trifluoro-4-(methylsulfanylmethyl)hexane-2,2-diol
PubChem CID129153537
Molecular FormulaC8H15F3O2S
Molecular Weight232.27 g/mol
Exact Mass232.07
IUPAC Name(4S)-1,1,1-trifluoro-4-(methylsulfanylmethyl)hexane-2,2-diol
SMILESCC[C@H](CSC)CC(O)(O)C(F)(F)F
InChIInChI=1S/C8H15F3O2S/c1-3-6(5-14-2)4-7(12,13)8(9,10)11/h6,12-13H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyCXDCBMRAUDTBNT-LURJTMIESA-N
XLogP2.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (4S)-1,1,1-trifluoro-4-(methylsulfanylmethyl)hexane-2,2-diol?
The IUPAC name of (4S)-1,1,1-trifluoro-4-(methylsulfanylmethyl)hexane-2,2-diol (CID 129153537) is (4S)-1,1,1-trifluoro-4-(methylsulfanylmethyl)hexane-2,2-diol.
What is the SMILES notation for (4S)-1,1,1-trifluoro-4-(methylsulfanylmethyl)hexane-2,2-diol?
The canonical SMILES for (4S)-1,1,1-trifluoro-4-(methylsulfanylmethyl)hexane-2,2-diol is CC[C@H](CSC)CC(O)(O)C(F)(F)F.
What is the InChIKey of (4S)-1,1,1-trifluoro-4-(methylsulfanylmethyl)hexane-2,2-diol?
The InChIKey is CXDCBMRAUDTBNT-LURJTMIESA-N. The full InChI is InChI=1S/C8H15F3O2S/c1-3-6(5-14-2)4-7(12,13)8(9,10)11/h6,12-13H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of (4S)-1,1,1-trifluoro-4-(methylsulfanylmethyl)hexane-2,2-diol?
(4S)-1,1,1-trifluoro-4-(methylsulfanylmethyl)hexane-2,2-diol has a molecular weight of 232.27 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1,1,1-trifluoro-4-(methylsulfanylmethyl)hexane-2,2-diol is sourced from PubChem (CID 129153537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).