3-[(2,4-difluorophenyl)methyl]-5,5-dimethylthian-3-ol

C14H18F2OS — CID 79946811

IUPAC3-[(2,4-difluorophenyl)methyl]-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C14H18F2OS/c1-13(2)7-14(17,9-18-8-13)6-10-3-4-11(15)5-12(10)16/h3-5,17H,6-9H2,1-2H3
InChIKeyWGVDKAIQIZOGPP-UHFFFAOYSA-N
MW272.36 g/mol
LogP3.40
Rot. Bonds2

About 3-[(2,4-difluorophenyl)methyl]-5,5-dimethylthian-3-ol

3-[(2,4-difluorophenyl)methyl]-5,5-dimethylthian-3-ol (PubChem CID 79946811) has the molecular formula C14H18F2OS and a molecular weight of 272.36 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl]-5,5-dimethylthian-3-ol.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl]-5,5-dimethylthian-3-ol
PubChem CID79946811
Molecular FormulaC14H18F2OS
Molecular Weight272.36 g/mol
Exact Mass272.10
IUPAC Name3-[(2,4-difluorophenyl)methyl]-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C14H18F2OS/c1-13(2)7-14(17,9-18-8-13)6-10-3-4-11(15)5-12(10)16/h3-5,17H,6-9H2,1-2H3
InChIKeyWGVDKAIQIZOGPP-UHFFFAOYSA-N
XLogP3.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,5-difluorophenyl)methyl]-5,5-dimethylthian-3-ol
CID 105402645
1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 62197513
1-[(2,4-difluorophenyl)methyl]-2,2-dimethylcyclopentan-1-ol
CID 79862217
1-[(4-bromo-2-fluorophenyl)methyl]-3,3-dimethylcyclohexan-1-ol
CID 65149503
1-[(2,4-difluorophenyl)methyl]-3-ethylcyclopentan-1-ol
CID 64513612
3-(furan-3-ylmethyl)-5,5-dimethylthian-3-ol
CID 83173181
3-(hydroxymethyl)-5,5-dimethylthian-3-ol
CID 82713156
1-[(2,4-difluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-ol
CID 107449843
1-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-ol
CID 65151955
7-[(2,4-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171961793
1-[(2-bromo-4-fluorophenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol
CID 65147475
(1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 98262122

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl]-5,5-dimethylthian-3-ol?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl]-5,5-dimethylthian-3-ol (CID 79946811) is 3-[(2,4-difluorophenyl)methyl]-5,5-dimethylthian-3-ol.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl]-5,5-dimethylthian-3-ol?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl]-5,5-dimethylthian-3-ol is CC1(C)CSCC(O)(Cc2ccc(F)cc2F)C1.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl]-5,5-dimethylthian-3-ol?
The InChIKey is WGVDKAIQIZOGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2OS/c1-13(2)7-14(17,9-18-8-13)6-10-3-4-11(15)5-12(10)16/h3-5,17H,6-9H2,1-2H3.
What are the key properties of 3-[(2,4-difluorophenyl)methyl]-5,5-dimethylthian-3-ol?
3-[(2,4-difluorophenyl)methyl]-5,5-dimethylthian-3-ol has a molecular weight of 272.36 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl]-5,5-dimethylthian-3-ol is sourced from PubChem (CID 79946811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).