1-tert-butylsulfanyl-6,6,6-trifluorohexan-2-ol

C10H19F3OS — CID 115516110

IUPAC1-tert-butylsulfanyl-6,6,6-trifluorohexan-2-ol
SMILESCC(C)(C)SCC(O)CCCC(F)(F)F
InChIInChI=1S/C10H19F3OS/c1-9(2,3)15-7-8(14)5-4-6-10(11,12)13/h8,14H,4-7H2,1-3H3
InChIKeyKWNNCABSANODTJ-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.61
Rot. Bonds5

About 1-tert-butylsulfanyl-6,6,6-trifluorohexan-2-ol

1-tert-butylsulfanyl-6,6,6-trifluorohexan-2-ol (PubChem CID 115516110) has the molecular formula C10H19F3OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-6,6,6-trifluorohexan-2-ol.

Molecular Properties

Compound Name1-tert-butylsulfanyl-6,6,6-trifluorohexan-2-ol
PubChem CID115516110
Molecular FormulaC10H19F3OS
Molecular Weight244.32 g/mol
Exact Mass244.11
IUPAC Name1-tert-butylsulfanyl-6,6,6-trifluorohexan-2-ol
SMILESCC(C)(C)SCC(O)CCCC(F)(F)F
InChIInChI=1S/C10H19F3OS/c1-9(2,3)15-7-8(14)5-4-6-10(11,12)13/h8,14H,4-7H2,1-3H3
InChIKeyKWNNCABSANODTJ-UHFFFAOYSA-N
XLogP3.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-6,6,6-trifluorohexan-2-ol?
The IUPAC name of 1-tert-butylsulfanyl-6,6,6-trifluorohexan-2-ol (CID 115516110) is 1-tert-butylsulfanyl-6,6,6-trifluorohexan-2-ol.
What is the SMILES notation for 1-tert-butylsulfanyl-6,6,6-trifluorohexan-2-ol?
The canonical SMILES for 1-tert-butylsulfanyl-6,6,6-trifluorohexan-2-ol is CC(C)(C)SCC(O)CCCC(F)(F)F.
What is the InChIKey of 1-tert-butylsulfanyl-6,6,6-trifluorohexan-2-ol?
The InChIKey is KWNNCABSANODTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3OS/c1-9(2,3)15-7-8(14)5-4-6-10(11,12)13/h8,14H,4-7H2,1-3H3.
What are the key properties of 1-tert-butylsulfanyl-6,6,6-trifluorohexan-2-ol?
1-tert-butylsulfanyl-6,6,6-trifluorohexan-2-ol has a molecular weight of 244.32 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-6,6,6-trifluorohexan-2-ol is sourced from PubChem (CID 115516110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).