3-[(3,3-difluorocyclopentyl)methyl]-4,4-dimethylthian-3-ol

C13H22F2OS — CID 114224507

IUPAC3-[(3,3-difluorocyclopentyl)methyl]-4,4-dimethylthian-3-ol
SMILESCC1(C)CCSCC1(O)CC1CCC(F)(F)C1
InChIInChI=1S/C13H22F2OS/c1-11(2)5-6-17-9-12(11,16)7-10-3-4-13(14,15)8-10/h10,16H,3-9H2,1-2H3
InChIKeyIATWYFXQWVZDJU-UHFFFAOYSA-N
MW264.38 g/mol
LogP3.71
Rot. Bonds2

About 3-[(3,3-difluorocyclopentyl)methyl]-4,4-dimethylthian-3-ol

3-[(3,3-difluorocyclopentyl)methyl]-4,4-dimethylthian-3-ol (PubChem CID 114224507) has the molecular formula C13H22F2OS and a molecular weight of 264.38 g/mol. Its IUPAC name is 3-[(3,3-difluorocyclopentyl)methyl]-4,4-dimethylthian-3-ol.

Molecular Properties

Compound Name3-[(3,3-difluorocyclopentyl)methyl]-4,4-dimethylthian-3-ol
PubChem CID114224507
Molecular FormulaC13H22F2OS
Molecular Weight264.38 g/mol
Exact Mass264.14
IUPAC Name3-[(3,3-difluorocyclopentyl)methyl]-4,4-dimethylthian-3-ol
SMILESCC1(C)CCSCC1(O)CC1CCC(F)(F)C1
InChIInChI=1S/C13H22F2OS/c1-11(2)5-6-17-9-12(11,16)7-10-3-4-13(14,15)8-10/h10,16H,3-9H2,1-2H3
InChIKeyIATWYFXQWVZDJU-UHFFFAOYSA-N
XLogP3.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-difluorocyclopentyl)methyl]-4,4-dimethylthian-3-ol?
The IUPAC name of 3-[(3,3-difluorocyclopentyl)methyl]-4,4-dimethylthian-3-ol (CID 114224507) is 3-[(3,3-difluorocyclopentyl)methyl]-4,4-dimethylthian-3-ol.
What is the SMILES notation for 3-[(3,3-difluorocyclopentyl)methyl]-4,4-dimethylthian-3-ol?
The canonical SMILES for 3-[(3,3-difluorocyclopentyl)methyl]-4,4-dimethylthian-3-ol is CC1(C)CCSCC1(O)CC1CCC(F)(F)C1.
What is the InChIKey of 3-[(3,3-difluorocyclopentyl)methyl]-4,4-dimethylthian-3-ol?
The InChIKey is IATWYFXQWVZDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2OS/c1-11(2)5-6-17-9-12(11,16)7-10-3-4-13(14,15)8-10/h10,16H,3-9H2,1-2H3.
What are the key properties of 3-[(3,3-difluorocyclopentyl)methyl]-4,4-dimethylthian-3-ol?
3-[(3,3-difluorocyclopentyl)methyl]-4,4-dimethylthian-3-ol has a molecular weight of 264.38 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-difluorocyclopentyl)methyl]-4,4-dimethylthian-3-ol is sourced from PubChem (CID 114224507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).