[3-fluoro-5-(pentylsulfanylmethyl)phenyl]methanamine

C13H20FNS — CID 107752201

IUPAC[3-fluoro-5-(pentylsulfanylmethyl)phenyl]methanamine
SMILESCCCCCSCc1cc(F)cc(CN)c1
InChIInChI=1S/C13H20FNS/c1-2-3-4-5-16-10-12-6-11(9-15)7-13(14)8-12/h6-8H,2-5,9-10,15H2,1H3
InChIKeyXCRRIUNRYKJDEI-UHFFFAOYSA-N
MW241.38 g/mol
LogP3.71
Rot. Bonds7

About [3-fluoro-5-(pentylsulfanylmethyl)phenyl]methanamine

[3-fluoro-5-(pentylsulfanylmethyl)phenyl]methanamine (PubChem CID 107752201) has the molecular formula C13H20FNS and a molecular weight of 241.38 g/mol. Its IUPAC name is [3-fluoro-5-(pentylsulfanylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-fluoro-5-(pentylsulfanylmethyl)phenyl]methanamine
PubChem CID107752201
Molecular FormulaC13H20FNS
Molecular Weight241.38 g/mol
Exact Mass241.13
IUPAC Name[3-fluoro-5-(pentylsulfanylmethyl)phenyl]methanamine
SMILESCCCCCSCc1cc(F)cc(CN)c1
InChIInChI=1S/C13H20FNS/c1-2-3-4-5-16-10-12-6-11(9-15)7-13(14)8-12/h6-8H,2-5,9-10,15H2,1H3
InChIKeyXCRRIUNRYKJDEI-UHFFFAOYSA-N
XLogP3.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 53.71
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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Related Compounds

(3-(Methanesulfonylmethyl)phenyl)methanamine
CID 47002325
[2-Fluoro-6-(methylsulfanyl)phenyl]methanamine
CID 79517834
2,6-Difluoro-3-methylbenzylamine
CID 2774148
(4-Fluoro-3-methylphenyl)methanamine
CID 2774599
2,4-Difluoro-3-methylbenzenemethanamine
CID 11469203
3-Fluoro-5-methylbenzenemethanamine
CID 17750774
[5-Fluoro-2-(methylsulfanyl)phenyl]methanamine
CID 56828109
(3-((Methylsulfanyl)methyl)phenyl)methanamine
CID 59652232
2-(Methylsulfanyl)-1-phenylethan-1-amine
CID 13522008
1-(2,4-Difluorophenyl)-3-(ethylsulfanyl)propan-2-amine hydrochloride
CID 154577301
1-(2,4-Difluorophenyl)-3-(propan-2-ylsulfanyl)propan-2-amine hydrochloride
CID 155821400
1-(2,4-Difluoro-5-methylphenyl)methanamine hydrochloride
CID 177801113

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-(pentylsulfanylmethyl)phenyl]methanamine?
The IUPAC name of [3-fluoro-5-(pentylsulfanylmethyl)phenyl]methanamine (CID 107752201) is [3-fluoro-5-(pentylsulfanylmethyl)phenyl]methanamine.
What is the SMILES notation for [3-fluoro-5-(pentylsulfanylmethyl)phenyl]methanamine?
The canonical SMILES for [3-fluoro-5-(pentylsulfanylmethyl)phenyl]methanamine is CCCCCSCc1cc(F)cc(CN)c1.
What is the InChIKey of [3-fluoro-5-(pentylsulfanylmethyl)phenyl]methanamine?
The InChIKey is XCRRIUNRYKJDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNS/c1-2-3-4-5-16-10-12-6-11(9-15)7-13(14)8-12/h6-8H,2-5,9-10,15H2,1H3.
What are the key properties of [3-fluoro-5-(pentylsulfanylmethyl)phenyl]methanamine?
[3-fluoro-5-(pentylsulfanylmethyl)phenyl]methanamine has a molecular weight of 241.38 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-(pentylsulfanylmethyl)phenyl]methanamine is sourced from PubChem (CID 107752201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).