N-hex-1-yn-3-yl-2-sulfanylpropanamide

C9H15NOS — CID 106229841

IUPACN-hex-1-yn-3-yl-2-sulfanylpropanamide
SMILESC#CC(CCC)NC(=O)C(C)S
InChIInChI=1S/C9H15NOS/c1-4-6-8(5-2)10-9(11)7(3)12/h2,7-8,12H,4,6H2,1,3H3,(H,10,11)
InChIKeyZULCHTKKVWKQDR-UHFFFAOYSA-N
MW185.29 g/mol
LogP1.22
Rot. Bonds4

About N-hex-1-yn-3-yl-2-sulfanylpropanamide

N-hex-1-yn-3-yl-2-sulfanylpropanamide (PubChem CID 106229841) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is N-hex-1-yn-3-yl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-hex-1-yn-3-yl-2-sulfanylpropanamide
PubChem CID106229841
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC NameN-hex-1-yn-3-yl-2-sulfanylpropanamide
SMILESC#CC(CCC)NC(=O)C(C)S
InChIInChI=1S/C9H15NOS/c1-4-6-8(5-2)10-9(11)7(3)12/h2,7-8,12H,4,6H2,1,3H3,(H,10,11)
InChIKeyZULCHTKKVWKQDR-UHFFFAOYSA-N
XLogP1.22
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 51.22
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-hex-1-yn-3-yl-2-methoxypropanamide
CID 103528920
(2R)-2-amino-N-hex-1-yn-3-yl-3-methylbutanamide
CID 106230696
(2S)-2-amino-N-hex-1-yn-3-ylhexanamide
CID 106230639
2-(hex-1-yn-3-ylamino)-2-oxoacetic acid
CID 106232888
3-(2-methylpentanoylamino)pent-4-ynoic acid
CID 138583566
N-hex-1-yn-3-yl-4-hydroxybutanamide
CID 106233004
(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232541
N-hex-1-yn-3-ylcyclobutanecarboxamide
CID 103528729
2-[hex-1-yn-3-ylcarbamoyl(propan-2-yl)amino]acetic acid
CID 106232378
2-cyano-N-hex-1-yn-3-yl-2-methylpropanamide
CID 103529089
2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide
CID 106232693
(2S)-2-amino-N-hex-1-yn-3-yl-3-phenylpropanamide
CID 106230687

Frequently Asked Questions

What is the IUPAC name of N-hex-1-yn-3-yl-2-sulfanylpropanamide?
The IUPAC name of N-hex-1-yn-3-yl-2-sulfanylpropanamide (CID 106229841) is N-hex-1-yn-3-yl-2-sulfanylpropanamide.
What is the SMILES notation for N-hex-1-yn-3-yl-2-sulfanylpropanamide?
The canonical SMILES for N-hex-1-yn-3-yl-2-sulfanylpropanamide is C#CC(CCC)NC(=O)C(C)S.
What is the InChIKey of N-hex-1-yn-3-yl-2-sulfanylpropanamide?
The InChIKey is ZULCHTKKVWKQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-4-6-8(5-2)10-9(11)7(3)12/h2,7-8,12H,4,6H2,1,3H3,(H,10,11).
What are the key properties of N-hex-1-yn-3-yl-2-sulfanylpropanamide?
N-hex-1-yn-3-yl-2-sulfanylpropanamide has a molecular weight of 185.29 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-1-yn-3-yl-2-sulfanylpropanamide is sourced from PubChem (CID 106229841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).