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

C14H18F2OS — CID 105402645

IUPAC3-[(3,5-difluorophenyl)methyl]-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C14H18F2OS/c1-13(2)7-14(17,9-18-8-13)6-10-3-11(15)5-12(16)4-10/h3-5,17H,6-9H2,1-2H3
InChIKeyLWRFFVFJGWLTRK-UHFFFAOYSA-N
MW272.36 g/mol
LogP3.40
Rot. Bonds2

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

3-[(3,5-difluorophenyl)methyl]-5,5-dimethylthian-3-ol (PubChem CID 105402645) has the molecular formula C14H18F2OS and a molecular weight of 272.36 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methyl]-5,5-dimethylthian-3-ol.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methyl]-5,5-dimethylthian-3-ol
PubChem CID105402645
Molecular FormulaC14H18F2OS
Molecular Weight272.36 g/mol
Exact Mass272.10
IUPAC Name3-[(3,5-difluorophenyl)methyl]-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C14H18F2OS/c1-13(2)7-14(17,9-18-8-13)6-10-3-11(15)5-12(16)4-10/h3-5,17H,6-9H2,1-2H3
InChIKeyLWRFFVFJGWLTRK-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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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methyl]-5,5-dimethylthian-3-ol?
The IUPAC name of 3-[(3,5-difluorophenyl)methyl]-5,5-dimethylthian-3-ol (CID 105402645) is 3-[(3,5-difluorophenyl)methyl]-5,5-dimethylthian-3-ol.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methyl]-5,5-dimethylthian-3-ol?
The canonical SMILES for 3-[(3,5-difluorophenyl)methyl]-5,5-dimethylthian-3-ol is CC1(C)CSCC(O)(Cc2cc(F)cc(F)c2)C1.
What is the InChIKey of 3-[(3,5-difluorophenyl)methyl]-5,5-dimethylthian-3-ol?
The InChIKey is LWRFFVFJGWLTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2OS/c1-13(2)7-14(17,9-18-8-13)6-10-3-11(15)5-12(16)4-10/h3-5,17H,6-9H2,1-2H3.
What are the key properties of 3-[(3,5-difluorophenyl)methyl]-5,5-dimethylthian-3-ol?
3-[(3,5-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-[(3,5-difluorophenyl)methyl]-5,5-dimethylthian-3-ol is sourced from PubChem (CID 105402645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).