4-(difluoromethyl)thian-4-ol

C6H10F2OS — CID 80605119

IUPAC4-(difluoromethyl)thian-4-ol
SMILESOC1(C(F)F)CCSCC1
InChIInChI=1S/C6H10F2OS/c7-5(8)6(9)1-3-10-4-2-6/h5,9H,1-4H2
InChIKeyZEDZUXNYFYSOQM-UHFFFAOYSA-N
MW168.21 g/mol
LogP1.51
Rot. Bonds1

About 4-(difluoromethyl)thian-4-ol

4-(difluoromethyl)thian-4-ol (PubChem CID 80605119) has the molecular formula C6H10F2OS and a molecular weight of 168.21 g/mol. Its IUPAC name is 4-(difluoromethyl)thian-4-ol.

Molecular Properties

Compound Name4-(difluoromethyl)thian-4-ol
PubChem CID80605119
Molecular FormulaC6H10F2OS
Molecular Weight168.21 g/mol
Exact Mass168.04
IUPAC Name4-(difluoromethyl)thian-4-ol
SMILESOC1(C(F)F)CCSCC1
InChIInChI=1S/C6H10F2OS/c7-5(8)6(9)1-3-10-4-2-6/h5,9H,1-4H2
InChIKeyZEDZUXNYFYSOQM-UHFFFAOYSA-N
XLogP1.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)thian-4-ol?
The IUPAC name of 4-(difluoromethyl)thian-4-ol (CID 80605119) is 4-(difluoromethyl)thian-4-ol.
What is the SMILES notation for 4-(difluoromethyl)thian-4-ol?
The canonical SMILES for 4-(difluoromethyl)thian-4-ol is OC1(C(F)F)CCSCC1.
What is the InChIKey of 4-(difluoromethyl)thian-4-ol?
The InChIKey is ZEDZUXNYFYSOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2OS/c7-5(8)6(9)1-3-10-4-2-6/h5,9H,1-4H2.
What are the key properties of 4-(difluoromethyl)thian-4-ol?
4-(difluoromethyl)thian-4-ol has a molecular weight of 168.21 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)thian-4-ol is sourced from PubChem (CID 80605119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).