3-fluoro-N-(thian-2-ylmethyl)propan-1-amine

C9H18FNS — CID 81106589

IUPAC3-fluoro-N-(thian-2-ylmethyl)propan-1-amine
SMILESFCCCNCC1CCCCS1
InChIInChI=1S/C9H18FNS/c10-5-3-6-11-8-9-4-1-2-7-12-9/h9,11H,1-8H2
InChIKeyVNXDLKPOQREKOT-UHFFFAOYSA-N
MW191.31 g/mol
LogP2.22
Rot. Bonds5

About 3-fluoro-N-(thian-2-ylmethyl)propan-1-amine

3-fluoro-N-(thian-2-ylmethyl)propan-1-amine (PubChem CID 81106589) has the molecular formula C9H18FNS and a molecular weight of 191.31 g/mol. Its IUPAC name is 3-fluoro-N-(thian-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-(thian-2-ylmethyl)propan-1-amine
PubChem CID81106589
Molecular FormulaC9H18FNS
Molecular Weight191.31 g/mol
Exact Mass191.11
IUPAC Name3-fluoro-N-(thian-2-ylmethyl)propan-1-amine
SMILESFCCCNCC1CCCCS1
InChIInChI=1S/C9H18FNS/c10-5-3-6-11-8-9-4-1-2-7-12-9/h9,11H,1-8H2
InChIKeyVNXDLKPOQREKOT-UHFFFAOYSA-N
XLogP2.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(thian-2-ylmethyl)propan-1-amine?
The IUPAC name of 3-fluoro-N-(thian-2-ylmethyl)propan-1-amine (CID 81106589) is 3-fluoro-N-(thian-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-fluoro-N-(thian-2-ylmethyl)propan-1-amine?
The canonical SMILES for 3-fluoro-N-(thian-2-ylmethyl)propan-1-amine is FCCCNCC1CCCCS1.
What is the InChIKey of 3-fluoro-N-(thian-2-ylmethyl)propan-1-amine?
The InChIKey is VNXDLKPOQREKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNS/c10-5-3-6-11-8-9-4-1-2-7-12-9/h9,11H,1-8H2.
What are the key properties of 3-fluoro-N-(thian-2-ylmethyl)propan-1-amine?
3-fluoro-N-(thian-2-ylmethyl)propan-1-amine has a molecular weight of 191.31 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(thian-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 81106589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).