3,3-difluoro-4-(thian-4-yl)pyrrolidine

C9H15F2NS — CID 115025330

IUPAC3,3-difluoro-4-(thian-4-yl)pyrrolidine
SMILESFC1(F)CNCC1C1CCSCC1
InChIInChI=1S/C9H15F2NS/c10-9(11)6-12-5-8(9)7-1-3-13-4-2-7/h7-8,12H,1-6H2
InChIKeyNFQFGWDFSRNDSD-UHFFFAOYSA-N
MW207.29 g/mol
LogP1.98
Rot. Bonds1

About 3,3-difluoro-4-(thian-4-yl)pyrrolidine

3,3-difluoro-4-(thian-4-yl)pyrrolidine (PubChem CID 115025330) has the molecular formula C9H15F2NS and a molecular weight of 207.29 g/mol. Its IUPAC name is 3,3-difluoro-4-(thian-4-yl)pyrrolidine.

Molecular Properties

Compound Name3,3-difluoro-4-(thian-4-yl)pyrrolidine
PubChem CID115025330
Molecular FormulaC9H15F2NS
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name3,3-difluoro-4-(thian-4-yl)pyrrolidine
SMILESFC1(F)CNCC1C1CCSCC1
InChIInChI=1S/C9H15F2NS/c10-9(11)6-12-5-8(9)7-1-3-13-4-2-7/h7-8,12H,1-6H2
InChIKeyNFQFGWDFSRNDSD-UHFFFAOYSA-N
XLogP1.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-(thian-4-yl)pyrrolidine?
The IUPAC name of 3,3-difluoro-4-(thian-4-yl)pyrrolidine (CID 115025330) is 3,3-difluoro-4-(thian-4-yl)pyrrolidine.
What is the SMILES notation for 3,3-difluoro-4-(thian-4-yl)pyrrolidine?
The canonical SMILES for 3,3-difluoro-4-(thian-4-yl)pyrrolidine is FC1(F)CNCC1C1CCSCC1.
What is the InChIKey of 3,3-difluoro-4-(thian-4-yl)pyrrolidine?
The InChIKey is NFQFGWDFSRNDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NS/c10-9(11)6-12-5-8(9)7-1-3-13-4-2-7/h7-8,12H,1-6H2.
What are the key properties of 3,3-difluoro-4-(thian-4-yl)pyrrolidine?
3,3-difluoro-4-(thian-4-yl)pyrrolidine has a molecular weight of 207.29 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-(thian-4-yl)pyrrolidine is sourced from PubChem (CID 115025330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).