4,4-difluoro-3-(thian-4-yl)butan-1-amine

C9H17F2NS — CID 115026573

IUPAC4,4-difluoro-3-(thian-4-yl)butan-1-amine
SMILESNCCC(C(F)F)C1CCSCC1
InChIInChI=1S/C9H17F2NS/c10-9(11)8(1-4-12)7-2-5-13-6-3-7/h7-9H,1-6,12H2
InChIKeySMYQSRYSGHMADS-UHFFFAOYSA-N
MW209.30 g/mol
LogP2.36
Rot. Bonds4

About 4,4-difluoro-3-(thian-4-yl)butan-1-amine

4,4-difluoro-3-(thian-4-yl)butan-1-amine (PubChem CID 115026573) has the molecular formula C9H17F2NS and a molecular weight of 209.30 g/mol. Its IUPAC name is 4,4-difluoro-3-(thian-4-yl)butan-1-amine.

Molecular Properties

Compound Name4,4-difluoro-3-(thian-4-yl)butan-1-amine
PubChem CID115026573
Molecular FormulaC9H17F2NS
Molecular Weight209.30 g/mol
Exact Mass209.10
IUPAC Name4,4-difluoro-3-(thian-4-yl)butan-1-amine
SMILESNCCC(C(F)F)C1CCSCC1
InChIInChI=1S/C9H17F2NS/c10-9(11)8(1-4-12)7-2-5-13-6-3-7/h7-9H,1-6,12H2
InChIKeySMYQSRYSGHMADS-UHFFFAOYSA-N
XLogP2.36
TPSA26.02 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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4,4-difluoro-3-(thian-4-yl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-difluoro-3-(oxan-4-yl)butan-1-amine
CID 115019360
4-amino-2-(thian-4-yl)butan-1-ol
CID 115017956
4,4-difluoro-3-piperidin-3-ylbutan-1-amine
CID 115019045
3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutan-1-amine
CID 115036098
4-fluoro-3-(thiolan-3-yl)butan-1-amine
CID 115015001
3-amino-1-(thiolan-3-yl)propan-1-ol
CID 82652261
2-cyclopentyl-3,3-difluoropropan-1-amine
CID 84716916
4,4-difluoro-3-(thiolan-3-yl)butanoic acid
CID 115026877
3-cyclopropyl-4,4-difluorobutanenitrile
CID 105428729
CID 140659607
CID 140659607
1-(thian-4-yl)ethanamine
CID 82417750
1-fluoro-1-(thian-4-yl)propan-2-ol
CID 105437759

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-(thian-4-yl)butan-1-amine?
The IUPAC name of 4,4-difluoro-3-(thian-4-yl)butan-1-amine (CID 115026573) is 4,4-difluoro-3-(thian-4-yl)butan-1-amine.
What is the SMILES notation for 4,4-difluoro-3-(thian-4-yl)butan-1-amine?
The canonical SMILES for 4,4-difluoro-3-(thian-4-yl)butan-1-amine is NCCC(C(F)F)C1CCSCC1.
What is the InChIKey of 4,4-difluoro-3-(thian-4-yl)butan-1-amine?
The InChIKey is SMYQSRYSGHMADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NS/c10-9(11)8(1-4-12)7-2-5-13-6-3-7/h7-9H,1-6,12H2.
What are the key properties of 4,4-difluoro-3-(thian-4-yl)butan-1-amine?
4,4-difluoro-3-(thian-4-yl)butan-1-amine has a molecular weight of 209.30 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-(thian-4-yl)butan-1-amine is sourced from PubChem (CID 115026573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).