4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine

C10H18F3NS — CID 80627913

IUPAC4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine
SMILESCNC(CCC(F)(F)F)C1CCCCS1
InChIInChI=1S/C10H18F3NS/c1-14-8(5-6-10(11,12)13)9-4-2-3-7-15-9/h8-9,14H,2-7H2,1H3
InChIKeyQGHKUCBXZWPBLC-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.20
Rot. Bonds4

About 4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine

4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine (PubChem CID 80627913) has the molecular formula C10H18F3NS and a molecular weight of 241.32 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine
PubChem CID80627913
Molecular FormulaC10H18F3NS
Molecular Weight241.32 g/mol
Exact Mass241.11
IUPAC Name4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine
SMILESCNC(CCC(F)(F)F)C1CCCCS1
InChIInChI=1S/C10H18F3NS/c1-14-8(5-6-10(11,12)13)9-4-2-3-7-15-9/h8-9,14H,2-7H2,1H3
InChIKeyQGHKUCBXZWPBLC-UHFFFAOYSA-N
XLogP3.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine (CID 80627913) is 4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine is CNC(CCC(F)(F)F)C1CCCCS1.
What is the InChIKey of 4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine?
The InChIKey is QGHKUCBXZWPBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NS/c1-14-8(5-6-10(11,12)13)9-4-2-3-7-15-9/h8-9,14H,2-7H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine?
4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine has a molecular weight of 241.32 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-methyl-1-(thian-2-yl)butan-1-amine is sourced from PubChem (CID 80627913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).