N-hex-5-yn-3-yl-3-phenyl-2-sulfanylpropanamide

C15H19NOS — CID 107035321

IUPACN-hex-5-yn-3-yl-3-phenyl-2-sulfanylpropanamide
SMILESC#CCC(CC)NC(=O)C(S)Cc1ccccc1
InChIInChI=1S/C15H19NOS/c1-3-8-13(4-2)16-15(17)14(18)11-12-9-6-5-7-10-12/h1,5-7,9-10,13-14,18H,4,8,11H2,2H3,(H,16,17)
InChIKeyVQQASIVXKYEYCJ-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.45
Rot. Bonds6

About N-hex-5-yn-3-yl-3-phenyl-2-sulfanylpropanamide

N-hex-5-yn-3-yl-3-phenyl-2-sulfanylpropanamide (PubChem CID 107035321) has the molecular formula C15H19NOS and a molecular weight of 261.39 g/mol. Its IUPAC name is N-hex-5-yn-3-yl-3-phenyl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-hex-5-yn-3-yl-3-phenyl-2-sulfanylpropanamide
PubChem CID107035321
Molecular FormulaC15H19NOS
Molecular Weight261.39 g/mol
Exact Mass261.12
IUPAC NameN-hex-5-yn-3-yl-3-phenyl-2-sulfanylpropanamide
SMILESC#CCC(CC)NC(=O)C(S)Cc1ccccc1
InChIInChI=1S/C15H19NOS/c1-3-8-13(4-2)16-15(17)14(18)11-12-9-6-5-7-10-12/h1,5-7,9-10,13-14,18H,4,8,11H2,2H3,(H,16,17)
InChIKeyVQQASIVXKYEYCJ-UHFFFAOYSA-N
XLogP2.45
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide
CID 107031176
2-[2-(hex-5-yn-3-ylcarbamoyl)phenyl]acetic acid
CID 114199843
N-hex-5-yn-3-yl-2-methoxy-2-phenylacetamide
CID 113241228
2-(hex-5-yn-3-ylcarbamoylamino)benzoic acid
CID 113477999
N-(1-methylsulfanylpropan-2-yl)-3-phenyl-2-sulfanylpropanamide
CID 107035240
(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
CID 87903352
2-(3-chlorophenyl)-N-hex-5-yn-3-ylacetamide
CID 115647113
N,N'-dibenzyl-2-[(3-phenyl-2-sulfanylpropanoyl)amino]propanediamide
CID 18348141
N-hex-5-yn-3-yl-2,3-dihydro-1H-indene-2-carboxamide
CID 106703725
2-amino-N-hex-5-yn-3-ylbenzamide
CID 115976433
(2S)-2-amino-N-pent-1-yn-3-yl-3-phenylpropanamide
CID 106230408
N-[(2R)-1-phenylbutan-2-yl]acetamide
CID 778652

Frequently Asked Questions

What is the IUPAC name of N-hex-5-yn-3-yl-3-phenyl-2-sulfanylpropanamide?
The IUPAC name of N-hex-5-yn-3-yl-3-phenyl-2-sulfanylpropanamide (CID 107035321) is N-hex-5-yn-3-yl-3-phenyl-2-sulfanylpropanamide.
What is the SMILES notation for N-hex-5-yn-3-yl-3-phenyl-2-sulfanylpropanamide?
The canonical SMILES for N-hex-5-yn-3-yl-3-phenyl-2-sulfanylpropanamide is C#CCC(CC)NC(=O)C(S)Cc1ccccc1.
What is the InChIKey of N-hex-5-yn-3-yl-3-phenyl-2-sulfanylpropanamide?
The InChIKey is VQQASIVXKYEYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NOS/c1-3-8-13(4-2)16-15(17)14(18)11-12-9-6-5-7-10-12/h1,5-7,9-10,13-14,18H,4,8,11H2,2H3,(H,16,17).
What are the key properties of N-hex-5-yn-3-yl-3-phenyl-2-sulfanylpropanamide?
N-hex-5-yn-3-yl-3-phenyl-2-sulfanylpropanamide has a molecular weight of 261.39 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-yn-3-yl-3-phenyl-2-sulfanylpropanamide is sourced from PubChem (CID 107035321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).