N-ethyl-3-(2-fluorophenyl)sulfanylbutan-2-amine

C12H18FNS — CID 64621445

IUPACN-ethyl-3-(2-fluorophenyl)sulfanylbutan-2-amine
SMILESCCNC(C)C(C)Sc1ccccc1F
InChIInChI=1S/C12H18FNS/c1-4-14-9(2)10(3)15-12-8-6-5-7-11(12)13/h5-10,14H,4H2,1-3H3
InChIKeyVSKKJTMIKBFQPD-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.30
Rot. Bonds5

About N-ethyl-3-(2-fluorophenyl)sulfanylbutan-2-amine

N-ethyl-3-(2-fluorophenyl)sulfanylbutan-2-amine (PubChem CID 64621445) has the molecular formula C12H18FNS and a molecular weight of 227.35 g/mol. Its IUPAC name is N-ethyl-3-(2-fluorophenyl)sulfanylbutan-2-amine.

Molecular Properties

Compound NameN-ethyl-3-(2-fluorophenyl)sulfanylbutan-2-amine
PubChem CID64621445
Molecular FormulaC12H18FNS
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC NameN-ethyl-3-(2-fluorophenyl)sulfanylbutan-2-amine
SMILESCCNC(C)C(C)Sc1ccccc1F
InChIInChI=1S/C12H18FNS/c1-4-14-9(2)10(3)15-12-8-6-5-7-11(12)13/h5-10,14H,4H2,1-3H3
InChIKeyVSKKJTMIKBFQPD-UHFFFAOYSA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(2-fluorophenyl)sulfanyl-N-methylpropan-2-amine
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N-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine
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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(2-fluorophenyl)sulfanylbutan-2-amine?
The IUPAC name of N-ethyl-3-(2-fluorophenyl)sulfanylbutan-2-amine (CID 64621445) is N-ethyl-3-(2-fluorophenyl)sulfanylbutan-2-amine.
What is the SMILES notation for N-ethyl-3-(2-fluorophenyl)sulfanylbutan-2-amine?
The canonical SMILES for N-ethyl-3-(2-fluorophenyl)sulfanylbutan-2-amine is CCNC(C)C(C)Sc1ccccc1F.
What is the InChIKey of N-ethyl-3-(2-fluorophenyl)sulfanylbutan-2-amine?
The InChIKey is VSKKJTMIKBFQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS/c1-4-14-9(2)10(3)15-12-8-6-5-7-11(12)13/h5-10,14H,4H2,1-3H3.
What are the key properties of N-ethyl-3-(2-fluorophenyl)sulfanylbutan-2-amine?
N-ethyl-3-(2-fluorophenyl)sulfanylbutan-2-amine has a molecular weight of 227.35 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(2-fluorophenyl)sulfanylbutan-2-amine is sourced from PubChem (CID 64621445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).