1-(2-fluorophenyl)sulfanyl-N-methylhept-6-yn-2-amine

C14H18FNS — CID 113374333

IUPAC1-(2-fluorophenyl)sulfanyl-N-methylhept-6-yn-2-amine
SMILESC#CCCCC(CSc1ccccc1F)NC
InChIInChI=1S/C14H18FNS/c1-3-4-5-8-12(16-2)11-17-14-10-7-6-9-13(14)15/h1,6-7,9-10,12,16H,4-5,8,11H2,2H3
InChIKeyRYSPTEYDOKVZKT-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.31
Rot. Bonds7

About 1-(2-fluorophenyl)sulfanyl-N-methylhept-6-yn-2-amine

1-(2-fluorophenyl)sulfanyl-N-methylhept-6-yn-2-amine (PubChem CID 113374333) has the molecular formula C14H18FNS and a molecular weight of 251.37 g/mol. Its IUPAC name is 1-(2-fluorophenyl)sulfanyl-N-methylhept-6-yn-2-amine.

Molecular Properties

Compound Name1-(2-fluorophenyl)sulfanyl-N-methylhept-6-yn-2-amine
PubChem CID113374333
Molecular FormulaC14H18FNS
Molecular Weight251.37 g/mol
Exact Mass251.11
IUPAC Name1-(2-fluorophenyl)sulfanyl-N-methylhept-6-yn-2-amine
SMILESC#CCCCC(CSc1ccccc1F)NC
InChIInChI=1S/C14H18FNS/c1-3-4-5-8-12(16-2)11-17-14-10-7-6-9-13(14)15/h1,6-7,9-10,12,16H,4-5,8,11H2,2H3
InChIKeyRYSPTEYDOKVZKT-UHFFFAOYSA-N
XLogP3.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 1825662
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(r)-n1,n1-Dimethyl-4-(phenylthio)butane-1,3-diamine
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(3R)-1-N,1-N,3-N-trimethyl-4-phenylsulfanylbutane-1,3-diamine
CID 70921614
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CID 3355528
1-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine
CID 10081478
(2S)-1-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine
CID 13062520
N-[2-(4-fluorophenyl)sulfanylethyl]propan-2-amine
CID 13655059
4-(2-Fluorophenyl)sulfanylpiperidine
CID 13825052
3-[(4-Fluorophenyl)sulfanyl]piperidine
CID 17749780
(2S)-1-(4-fluorophenyl)sulfanylpentan-2-amine
CID 59125346

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)sulfanyl-N-methylhept-6-yn-2-amine?
The IUPAC name of 1-(2-fluorophenyl)sulfanyl-N-methylhept-6-yn-2-amine (CID 113374333) is 1-(2-fluorophenyl)sulfanyl-N-methylhept-6-yn-2-amine.
What is the SMILES notation for 1-(2-fluorophenyl)sulfanyl-N-methylhept-6-yn-2-amine?
The canonical SMILES for 1-(2-fluorophenyl)sulfanyl-N-methylhept-6-yn-2-amine is C#CCCCC(CSc1ccccc1F)NC.
What is the InChIKey of 1-(2-fluorophenyl)sulfanyl-N-methylhept-6-yn-2-amine?
The InChIKey is RYSPTEYDOKVZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNS/c1-3-4-5-8-12(16-2)11-17-14-10-7-6-9-13(14)15/h1,6-7,9-10,12,16H,4-5,8,11H2,2H3.
What are the key properties of 1-(2-fluorophenyl)sulfanyl-N-methylhept-6-yn-2-amine?
1-(2-fluorophenyl)sulfanyl-N-methylhept-6-yn-2-amine has a molecular weight of 251.37 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)sulfanyl-N-methylhept-6-yn-2-amine is sourced from PubChem (CID 113374333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).