3-methylsulfanyl-N-pent-4-ynylpropanamide

C9H15NOS — CID 103708752

IUPAC3-methylsulfanyl-N-pent-4-ynylpropanamide
SMILESC#CCCCNC(=O)CCSC
InChIInChI=1S/C9H15NOS/c1-3-4-5-7-10-9(11)6-8-12-2/h1H,4-8H2,2H3,(H,10,11)
InChIKeyILEHIVRNRVHTSB-UHFFFAOYSA-N
MW185.29 g/mol
LogP1.27
Rot. Bonds6

About 3-methylsulfanyl-N-pent-4-ynylpropanamide

3-methylsulfanyl-N-pent-4-ynylpropanamide (PubChem CID 103708752) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is 3-methylsulfanyl-N-pent-4-ynylpropanamide.

Molecular Properties

Compound Name3-methylsulfanyl-N-pent-4-ynylpropanamide
PubChem CID103708752
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name3-methylsulfanyl-N-pent-4-ynylpropanamide
SMILESC#CCCCNC(=O)CCSC
InChIInChI=1S/C9H15NOS/c1-3-4-5-7-10-9(11)6-8-12-2/h1H,4-8H2,2H3,(H,10,11)
InChIKeyILEHIVRNRVHTSB-UHFFFAOYSA-N
XLogP1.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 51.27
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-hex-5-ynyl-3-methylsulfanylpropanamide
CID 103757804
3-methylsulfanyl-N-propylpropanamide
CID 60637635
N-but-3-ynylhex-5-ynamide
CID 10630847
4-ethoxy-N-pent-4-ynylbutanamide
CID 103708929
N-(2-chloroethyl)hex-5-ynamide
CID 102137890
N-(4-hydroxybutyl)pent-4-ynamide
CID 87258816
4-hydroxy-N-(3-methylsulfanylpropyl)butanamide
CID 79191399
methyl N-[2-(hex-5-ynoylamino)ethyl]carbamate
CID 177307404
N-[3-(methylamino)propyl]-4-methylsulfanylbutanamide
CID 119434267
3-methylsulfanyl-N-[2-(3-trimethoxysilylpropylcarbamoylamino)ethyl]propanamide
CID 58903441
ethyl 4-(hept-6-ynoylamino)butanoate
CID 103907596
6-amino-N-hex-5-ynyl-4,4-dimethylhexanamide
CID 106213131

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-pent-4-ynylpropanamide?
The IUPAC name of 3-methylsulfanyl-N-pent-4-ynylpropanamide (CID 103708752) is 3-methylsulfanyl-N-pent-4-ynylpropanamide.
What is the SMILES notation for 3-methylsulfanyl-N-pent-4-ynylpropanamide?
The canonical SMILES for 3-methylsulfanyl-N-pent-4-ynylpropanamide is C#CCCCNC(=O)CCSC.
What is the InChIKey of 3-methylsulfanyl-N-pent-4-ynylpropanamide?
The InChIKey is ILEHIVRNRVHTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-3-4-5-7-10-9(11)6-8-12-2/h1H,4-8H2,2H3,(H,10,11).
What are the key properties of 3-methylsulfanyl-N-pent-4-ynylpropanamide?
3-methylsulfanyl-N-pent-4-ynylpropanamide has a molecular weight of 185.29 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-pent-4-ynylpropanamide is sourced from PubChem (CID 103708752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).