4-[2-[methyl(3,3,3-trifluoropropyl)silyl]oxan-2-yl]butane-2-thiol

C13H25F3OSSi — CID 123319629

IUPAC4-[2-[methyl(3,3,3-trifluoropropyl)silyl]oxan-2-yl]butane-2-thiol
SMILESCC(S)CCC1([SiH](C)CCC(F)(F)F)CCCCO1
InChIInChI=1S/C13H25F3OSSi/c1-11(18)5-7-12(6-3-4-9-17-12)19(2)10-8-13(14,15)16/h11,18-19H,3-10H2,1-2H3
InChIKeyLDUZTZNFYJVSDI-UHFFFAOYSA-N
MW314.49 g/mol
LogP4.37
Rot. Bonds6

About 4-[2-[methyl(3,3,3-trifluoropropyl)silyl]oxan-2-yl]butane-2-thiol

4-[2-[methyl(3,3,3-trifluoropropyl)silyl]oxan-2-yl]butane-2-thiol (PubChem CID 123319629) has the molecular formula C13H25F3OSSi and a molecular weight of 314.49 g/mol. Its IUPAC name is 4-[2-[methyl(3,3,3-trifluoropropyl)silyl]oxan-2-yl]butane-2-thiol.

Molecular Properties

Compound Name4-[2-[methyl(3,3,3-trifluoropropyl)silyl]oxan-2-yl]butane-2-thiol
PubChem CID123319629
Molecular FormulaC13H25F3OSSi
Molecular Weight314.49 g/mol
Exact Mass314.13
IUPAC Name4-[2-[methyl(3,3,3-trifluoropropyl)silyl]oxan-2-yl]butane-2-thiol
SMILESCC(S)CCC1([SiH](C)CCC(F)(F)F)CCCCO1
InChIInChI=1S/C13H25F3OSSi/c1-11(18)5-7-12(6-3-4-9-17-12)19(2)10-8-13(14,15)16/h11,18-19H,3-10H2,1-2H3
InChIKeyLDUZTZNFYJVSDI-UHFFFAOYSA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl(3,3,3-trifluoropropyl)silyl]oxan-2-yl]butane-2-thiol?
The IUPAC name of 4-[2-[methyl(3,3,3-trifluoropropyl)silyl]oxan-2-yl]butane-2-thiol (CID 123319629) is 4-[2-[methyl(3,3,3-trifluoropropyl)silyl]oxan-2-yl]butane-2-thiol.
What is the SMILES notation for 4-[2-[methyl(3,3,3-trifluoropropyl)silyl]oxan-2-yl]butane-2-thiol?
The canonical SMILES for 4-[2-[methyl(3,3,3-trifluoropropyl)silyl]oxan-2-yl]butane-2-thiol is CC(S)CCC1([SiH](C)CCC(F)(F)F)CCCCO1.
What is the InChIKey of 4-[2-[methyl(3,3,3-trifluoropropyl)silyl]oxan-2-yl]butane-2-thiol?
The InChIKey is LDUZTZNFYJVSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3OSSi/c1-11(18)5-7-12(6-3-4-9-17-12)19(2)10-8-13(14,15)16/h11,18-19H,3-10H2,1-2H3.
What are the key properties of 4-[2-[methyl(3,3,3-trifluoropropyl)silyl]oxan-2-yl]butane-2-thiol?
4-[2-[methyl(3,3,3-trifluoropropyl)silyl]oxan-2-yl]butane-2-thiol has a molecular weight of 314.49 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl(3,3,3-trifluoropropyl)silyl]oxan-2-yl]butane-2-thiol is sourced from PubChem (CID 123319629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).