4,4-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-3-ol

C15H19F3OS — CID 79955355

IUPAC4,4-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-3-ol
SMILESCC1(C)CCSCC1(O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3OS/c1-13(2)7-8-20-10-14(13,19)9-11-3-5-12(6-4-11)15(16,17)18/h3-6,19H,7-10H2,1-2H3
InChIKeyLBVVFHMHOAXHPP-UHFFFAOYSA-N
MW304.38 g/mol
LogP4.14
Rot. Bonds2

About 4,4-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-3-ol

4,4-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-3-ol (PubChem CID 79955355) has the molecular formula C15H19F3OS and a molecular weight of 304.38 g/mol. Its IUPAC name is 4,4-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-3-ol.

Molecular Properties

Compound Name4,4-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-3-ol
PubChem CID79955355
Molecular FormulaC15H19F3OS
Molecular Weight304.38 g/mol
Exact Mass304.11
IUPAC Name4,4-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-3-ol
SMILESCC1(C)CCSCC1(O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3OS/c1-13(2)7-8-20-10-14(13,19)9-11-3-5-12(6-4-11)15(16,17)18/h3-6,19H,7-10H2,1-2H3
InChIKeyLBVVFHMHOAXHPP-UHFFFAOYSA-N
XLogP4.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-3-ol?
The IUPAC name of 4,4-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-3-ol (CID 79955355) is 4,4-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-3-ol.
What is the SMILES notation for 4,4-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-3-ol?
The canonical SMILES for 4,4-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-3-ol is CC1(C)CCSCC1(O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4,4-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-3-ol?
The InChIKey is LBVVFHMHOAXHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3OS/c1-13(2)7-8-20-10-14(13,19)9-11-3-5-12(6-4-11)15(16,17)18/h3-6,19H,7-10H2,1-2H3.
What are the key properties of 4,4-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-3-ol?
4,4-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-3-ol has a molecular weight of 304.38 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-3-ol is sourced from PubChem (CID 79955355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).