2-heptadeca-2,5,8-triynylsulfanyl-N-(2-hydroxyethyl)acetamide

C21H31NO2S — CID 14480068

IUPAC2-heptadeca-2,5,8-triynylsulfanyl-N-(2-hydroxyethyl)acetamide
SMILESCCCCCCCCC#CCC#CCC#CCSCC(=O)NCCO
InChIInChI=1S/C21H31NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-20-21(24)22-17-18-23/h23H,2-8,11,14,17-20H2,1H3,(H,22,24)
InChIKeyWAWUCNPKMHKINZ-UHFFFAOYSA-N
MW361.55 g/mol
LogP3.37
Rot. Bonds11

About 2-heptadeca-2,5,8-triynylsulfanyl-N-(2-hydroxyethyl)acetamide

2-heptadeca-2,5,8-triynylsulfanyl-N-(2-hydroxyethyl)acetamide (PubChem CID 14480068) has the molecular formula C21H31NO2S and a molecular weight of 361.55 g/mol. Its IUPAC name is 2-heptadeca-2,5,8-triynylsulfanyl-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-heptadeca-2,5,8-triynylsulfanyl-N-(2-hydroxyethyl)acetamide
PubChem CID14480068
Molecular FormulaC21H31NO2S
Molecular Weight361.55 g/mol
Exact Mass361.21
IUPAC Name2-heptadeca-2,5,8-triynylsulfanyl-N-(2-hydroxyethyl)acetamide
SMILESCCCCCCCCC#CCC#CCC#CCSCC(=O)NCCO
InChIInChI=1S/C21H31NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-20-21(24)22-17-18-23/h23H,2-8,11,14,17-20H2,1H3,(H,22,24)
InChIKeyWAWUCNPKMHKINZ-UHFFFAOYSA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.55
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptadeca-2,5,8-triynylsulfanyl-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-heptadeca-2,5,8-triynylsulfanyl-N-(2-hydroxyethyl)acetamide (CID 14480068) is 2-heptadeca-2,5,8-triynylsulfanyl-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-heptadeca-2,5,8-triynylsulfanyl-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-heptadeca-2,5,8-triynylsulfanyl-N-(2-hydroxyethyl)acetamide is CCCCCCCCC#CCC#CCC#CCSCC(=O)NCCO.
What is the InChIKey of 2-heptadeca-2,5,8-triynylsulfanyl-N-(2-hydroxyethyl)acetamide?
The InChIKey is WAWUCNPKMHKINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-20-21(24)22-17-18-23/h23H,2-8,11,14,17-20H2,1H3,(H,22,24).
What are the key properties of 2-heptadeca-2,5,8-triynylsulfanyl-N-(2-hydroxyethyl)acetamide?
2-heptadeca-2,5,8-triynylsulfanyl-N-(2-hydroxyethyl)acetamide has a molecular weight of 361.55 g/mol, XLogP of 3.37, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadeca-2,5,8-triynylsulfanyl-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 14480068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).