N-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]propan-1-amine

C12H18FNS — CID 61024515

IUPACN-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(SC)c(F)c1
InChIInChI=1S/C12H18FNS/c1-4-7-14-9(2)10-5-6-12(15-3)11(13)8-10/h5-6,8-9,14H,4,7H2,1-3H3
InChIKeyWDHYSULNDXVJDZ-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.61
Rot. Bonds5

About N-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]propan-1-amine

N-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]propan-1-amine (PubChem CID 61024515) has the molecular formula C12H18FNS and a molecular weight of 227.35 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]propan-1-amine
PubChem CID61024515
Molecular FormulaC12H18FNS
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC NameN-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(SC)c(F)c1
InChIInChI=1S/C12H18FNS/c1-4-7-14-9(2)10-5-6-12(15-3)11(13)8-10/h5-6,8-9,14H,4,7H2,1-3H3
InChIKeyWDHYSULNDXVJDZ-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]propan-1-amine (CID 61024515) is N-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]propan-1-amine is CCCNC(C)c1ccc(SC)c(F)c1.
What is the InChIKey of N-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]propan-1-amine?
The InChIKey is WDHYSULNDXVJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS/c1-4-7-14-9(2)10-5-6-12(15-3)11(13)8-10/h5-6,8-9,14H,4,7H2,1-3H3.
What are the key properties of N-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]propan-1-amine?
N-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]propan-1-amine has a molecular weight of 227.35 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 61024515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).