2-phenyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine

C14H17NS — CID 106428581

IUPAC2-phenyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
SMILESC#CCSCCNCC(=C)c1ccccc1
InChIInChI=1S/C14H17NS/c1-3-10-16-11-9-15-12-13(2)14-7-5-4-6-8-14/h1,4-8,15H,2,9-12H2
InChIKeyXCYXNUKJOZSZSL-UHFFFAOYSA-N
MW231.36 g/mol
LogP2.66
Rot. Bonds7

About 2-phenyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine

2-phenyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine (PubChem CID 106428581) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-phenyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name2-phenyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
PubChem CID106428581
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC Name2-phenyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
SMILESC#CCSCCNCC(=C)c1ccccc1
InChIInChI=1S/C14H17NS/c1-3-10-16-11-9-15-12-13(2)14-7-5-4-6-8-14/h1,4-8,15H,2,9-12H2
InChIKeyXCYXNUKJOZSZSL-UHFFFAOYSA-N
XLogP2.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.66
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

N-(2-phenylprop-2-enyl)pent-4-yn-1-amine
CID 106221350
N-(2-phenylprop-2-enyl)hex-5-yn-1-amine
CID 106211574
N-phenyl-2-(2-prop-2-ynylsulfanylethylamino)acetamide
CID 106428792
2,2-difluoro-2-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 114187683
2-phenoxy-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 106428356
N-[(2-chlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642950
3-methyl-N-(2-phenylprop-2-enyl)butan-1-amine
CID 90318133
6-(2-phenylprop-2-enylamino)hexan-1-ol
CID 107851678
1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 115668118
2-methyl-N-(2-phenylprop-2-enyl)prop-2-en-1-amine
CID 114616833
4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol
CID 102809707
1-(2-fluorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol
CID 106428715

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
The IUPAC name of 2-phenyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine (CID 106428581) is 2-phenyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine.
What is the SMILES notation for 2-phenyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
The canonical SMILES for 2-phenyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine is C#CCSCCNCC(=C)c1ccccc1.
What is the InChIKey of 2-phenyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
The InChIKey is XCYXNUKJOZSZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NS/c1-3-10-16-11-9-15-12-13(2)14-7-5-4-6-8-14/h1,4-8,15H,2,9-12H2.
What are the key properties of 2-phenyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
2-phenyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine has a molecular weight of 231.36 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine is sourced from PubChem (CID 106428581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).