4-(1,1-difluoroethyl)thian-4-amine

C7H13F2NS — CID 84768507

IUPAC4-(1,1-difluoroethyl)thian-4-amine
SMILESCC(F)(F)C1(N)CCSCC1
InChIInChI=1S/C7H13F2NS/c1-6(8,9)7(10)2-4-11-5-3-7/h2-5,10H2,1H3
InChIKeyPGVCLIIMUKAKFC-UHFFFAOYSA-N
MW181.25 g/mol
LogP1.87
Rot. Bonds1

About 4-(1,1-difluoroethyl)thian-4-amine

4-(1,1-difluoroethyl)thian-4-amine (PubChem CID 84768507) has the molecular formula C7H13F2NS and a molecular weight of 181.25 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)thian-4-amine.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)thian-4-amine
PubChem CID84768507
Molecular FormulaC7H13F2NS
Molecular Weight181.25 g/mol
Exact Mass181.07
IUPAC Name4-(1,1-difluoroethyl)thian-4-amine
SMILESCC(F)(F)C1(N)CCSCC1
InChIInChI=1S/C7H13F2NS/c1-6(8,9)7(10)2-4-11-5-3-7/h2-5,10H2,1H3
InChIKeyPGVCLIIMUKAKFC-UHFFFAOYSA-N
XLogP1.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)thian-4-amine?
The IUPAC name of 4-(1,1-difluoroethyl)thian-4-amine (CID 84768507) is 4-(1,1-difluoroethyl)thian-4-amine.
What is the SMILES notation for 4-(1,1-difluoroethyl)thian-4-amine?
The canonical SMILES for 4-(1,1-difluoroethyl)thian-4-amine is CC(F)(F)C1(N)CCSCC1.
What is the InChIKey of 4-(1,1-difluoroethyl)thian-4-amine?
The InChIKey is PGVCLIIMUKAKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NS/c1-6(8,9)7(10)2-4-11-5-3-7/h2-5,10H2,1H3.
What are the key properties of 4-(1,1-difluoroethyl)thian-4-amine?
4-(1,1-difluoroethyl)thian-4-amine has a molecular weight of 181.25 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)thian-4-amine is sourced from PubChem (CID 84768507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).