1-(2-fluorophenyl)sulfanylhept-5-yn-2-amine

C13H16FNS — CID 104806211

IUPAC1-(2-fluorophenyl)sulfanylhept-5-yn-2-amine
SMILESCC#CCCC(N)CSc1ccccc1F
InChIInChI=1S/C13H16FNS/c1-2-3-4-7-11(15)10-16-13-9-6-5-8-12(13)14/h5-6,8-9,11H,4,7,10,15H2,1H3
InChIKeyITSLKHMJHKQWMZ-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.05
Rot. Bonds5

About 1-(2-fluorophenyl)sulfanylhept-5-yn-2-amine

1-(2-fluorophenyl)sulfanylhept-5-yn-2-amine (PubChem CID 104806211) has the molecular formula C13H16FNS and a molecular weight of 237.34 g/mol. Its IUPAC name is 1-(2-fluorophenyl)sulfanylhept-5-yn-2-amine.

Molecular Properties

Compound Name1-(2-fluorophenyl)sulfanylhept-5-yn-2-amine
PubChem CID104806211
Molecular FormulaC13H16FNS
Molecular Weight237.34 g/mol
Exact Mass237.10
IUPAC Name1-(2-fluorophenyl)sulfanylhept-5-yn-2-amine
SMILESCC#CCCC(N)CSc1ccccc1F
InChIInChI=1S/C13H16FNS/c1-2-3-4-7-11(15)10-16-13-9-6-5-8-12(13)14/h5-6,8-9,11H,4,7,10,15H2,1H3
InChIKeyITSLKHMJHKQWMZ-UHFFFAOYSA-N
XLogP3.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)sulfanylhept-6-en-2-amine
CID 66052111
1-(2-chlorophenyl)sulfanylhex-4-yn-2-amine
CID 66142011
1-(2-fluorophenyl)sulfanyl-3-(2-methyltetrazol-5-yl)propan-2-amine
CID 107049641
1-(4-fluoro-2-methylphenyl)-3-(2-fluorophenyl)sulfanylpropan-2-amine
CID 114348029
1-(2-fluorophenyl)sulfanyl-3-pyridin-2-ylpropan-2-amine
CID 66051531
1-(2-fluorophenyl)sulfanyl-3-(furan-2-yl)propan-2-amine
CID 83175961
1-(2-fluorophenyl)sulfanyl-3-thiophen-3-ylpropan-2-amine
CID 66051534
1-phenylsulfanylhex-4-yn-2-amine
CID 65141839
N-methyl-1-(2-methylsulfanylphenyl)hex-4-yn-1-amine
CID 105037585
1-(2-fluoro-6-methoxyphenyl)hex-4-yn-1-amine
CID 104806950
1-(3-chloro-2-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropan-2-amine
CID 102857673
1-(3-bromophenyl)-3-(2-fluorophenyl)sulfanylpropan-2-amine
CID 66052300

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)sulfanylhept-5-yn-2-amine?
The IUPAC name of 1-(2-fluorophenyl)sulfanylhept-5-yn-2-amine (CID 104806211) is 1-(2-fluorophenyl)sulfanylhept-5-yn-2-amine.
What is the SMILES notation for 1-(2-fluorophenyl)sulfanylhept-5-yn-2-amine?
The canonical SMILES for 1-(2-fluorophenyl)sulfanylhept-5-yn-2-amine is CC#CCCC(N)CSc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)sulfanylhept-5-yn-2-amine?
The InChIKey is ITSLKHMJHKQWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNS/c1-2-3-4-7-11(15)10-16-13-9-6-5-8-12(13)14/h5-6,8-9,11H,4,7,10,15H2,1H3.
What are the key properties of 1-(2-fluorophenyl)sulfanylhept-5-yn-2-amine?
1-(2-fluorophenyl)sulfanylhept-5-yn-2-amine has a molecular weight of 237.34 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)sulfanylhept-5-yn-2-amine is sourced from PubChem (CID 104806211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).