2,2-difluoro-N-methyl-3-(thian-3-yl)propan-1-amine

C9H17F2NS — CID 105463413

IUPAC2,2-difluoro-N-methyl-3-(thian-3-yl)propan-1-amine
SMILESCNCC(F)(F)CC1CCCSC1
InChIInChI=1S/C9H17F2NS/c1-12-7-9(10,11)5-8-3-2-4-13-6-8/h8,12H,2-7H2,1H3
InChIKeyHKCVYARQOUUMEY-UHFFFAOYSA-N
MW209.30 g/mol
LogP2.37
Rot. Bonds4

About 2,2-difluoro-N-methyl-3-(thian-3-yl)propan-1-amine

2,2-difluoro-N-methyl-3-(thian-3-yl)propan-1-amine (PubChem CID 105463413) has the molecular formula C9H17F2NS and a molecular weight of 209.30 g/mol. Its IUPAC name is 2,2-difluoro-N-methyl-3-(thian-3-yl)propan-1-amine.

Molecular Properties

Compound Name2,2-difluoro-N-methyl-3-(thian-3-yl)propan-1-amine
PubChem CID105463413
Molecular FormulaC9H17F2NS
Molecular Weight209.30 g/mol
Exact Mass209.10
IUPAC Name2,2-difluoro-N-methyl-3-(thian-3-yl)propan-1-amine
SMILESCNCC(F)(F)CC1CCCSC1
InChIInChI=1S/C9H17F2NS/c1-12-7-9(10,11)5-8-3-2-4-13-6-8/h8,12H,2-7H2,1H3
InChIKeyHKCVYARQOUUMEY-UHFFFAOYSA-N
XLogP2.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-methyl-3-(thian-3-yl)propan-1-amine?
The IUPAC name of 2,2-difluoro-N-methyl-3-(thian-3-yl)propan-1-amine (CID 105463413) is 2,2-difluoro-N-methyl-3-(thian-3-yl)propan-1-amine.
What is the SMILES notation for 2,2-difluoro-N-methyl-3-(thian-3-yl)propan-1-amine?
The canonical SMILES for 2,2-difluoro-N-methyl-3-(thian-3-yl)propan-1-amine is CNCC(F)(F)CC1CCCSC1.
What is the InChIKey of 2,2-difluoro-N-methyl-3-(thian-3-yl)propan-1-amine?
The InChIKey is HKCVYARQOUUMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NS/c1-12-7-9(10,11)5-8-3-2-4-13-6-8/h8,12H,2-7H2,1H3.
What are the key properties of 2,2-difluoro-N-methyl-3-(thian-3-yl)propan-1-amine?
2,2-difluoro-N-methyl-3-(thian-3-yl)propan-1-amine has a molecular weight of 209.30 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-methyl-3-(thian-3-yl)propan-1-amine is sourced from PubChem (CID 105463413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).