1-(4-ethylsulfanylphenyl)hex-5-yn-1-amine

C14H19NS — CID 106848699

IUPAC1-(4-ethylsulfanylphenyl)hex-5-yn-1-amine
SMILESC#CCCCC(N)c1ccc(SCC)cc1
InChIInChI=1S/C14H19NS/c1-3-5-6-7-14(15)12-8-10-13(11-9-12)16-4-2/h1,8-11,14H,4-7,15H2,2H3
InChIKeySDOCBDPBWDMFDK-UHFFFAOYSA-N
MW233.38 g/mol
LogP3.60
Rot. Bonds6

About 1-(4-ethylsulfanylphenyl)hex-5-yn-1-amine

1-(4-ethylsulfanylphenyl)hex-5-yn-1-amine (PubChem CID 106848699) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is 1-(4-ethylsulfanylphenyl)hex-5-yn-1-amine.

Molecular Properties

Compound Name1-(4-ethylsulfanylphenyl)hex-5-yn-1-amine
PubChem CID106848699
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC Name1-(4-ethylsulfanylphenyl)hex-5-yn-1-amine
SMILESC#CCCCC(N)c1ccc(SCC)cc1
InChIInChI=1S/C14H19NS/c1-3-5-6-7-14(15)12-8-10-13(11-9-12)16-4-2/h1,8-11,14H,4-7,15H2,2H3
InChIKeySDOCBDPBWDMFDK-UHFFFAOYSA-N
XLogP3.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 53.60
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

1-(4-ethylsulfanylphenyl)-4-ethylsulfonylbutan-1-amine
CID 106848542
1-(4-ethylsulfanylphenyl)-3-methylsulfanylpropan-1-amine
CID 116831553
1-(4-ethylsulfanylphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 112518298
1-(4-ethylsulfanylphenyl)pent-4-en-1-amine
CID 106848528
1-but-3-ynyl-4-ethylsulfanylbenzene
CID 83935869
2-amino-2-(4-ethylsulfanylphenyl)ethanol
CID 77129802
(4-ethylsulfanylphenyl)methanediamine
CID 116939199
1-(3-methoxy-4-methylphenyl)hex-5-yn-1-amine
CID 105033862
1-(2-methyl-4-pyridinyl)hex-5-yn-1-amine
CID 106755808
1-(4-methylsulfanylphenyl)pentan-1-amine;hydrochloride
CID 86262911
3-(1-aminohex-5-ynyl)-N,N-dimethylaniline
CID 105179526
1-(5-methyl-3-pyridinyl)hex-5-yn-1-amine
CID 105179674

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfanylphenyl)hex-5-yn-1-amine?
The IUPAC name of 1-(4-ethylsulfanylphenyl)hex-5-yn-1-amine (CID 106848699) is 1-(4-ethylsulfanylphenyl)hex-5-yn-1-amine.
What is the SMILES notation for 1-(4-ethylsulfanylphenyl)hex-5-yn-1-amine?
The canonical SMILES for 1-(4-ethylsulfanylphenyl)hex-5-yn-1-amine is C#CCCCC(N)c1ccc(SCC)cc1.
What is the InChIKey of 1-(4-ethylsulfanylphenyl)hex-5-yn-1-amine?
The InChIKey is SDOCBDPBWDMFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS/c1-3-5-6-7-14(15)12-8-10-13(11-9-12)16-4-2/h1,8-11,14H,4-7,15H2,2H3.
What are the key properties of 1-(4-ethylsulfanylphenyl)hex-5-yn-1-amine?
1-(4-ethylsulfanylphenyl)hex-5-yn-1-amine has a molecular weight of 233.38 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfanylphenyl)hex-5-yn-1-amine is sourced from PubChem (CID 106848699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).