N-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide

C16H23NO2S2 — CID 86265193

IUPACN-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)NCCSC1CCOCC1
InChIInChI=1S/C16H23NO2S2/c18-16(8-12-20-14-4-2-1-3-5-14)17-9-13-21-15-6-10-19-11-7-15/h1-5,15H,6-13H2,(H,17,18)
InChIKeyPQSJEHLNFDIIKA-UHFFFAOYSA-N
MW325.50 g/mol
LogP3.20
Rot. Bonds8

About N-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide

N-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide (PubChem CID 86265193) has the molecular formula C16H23NO2S2 and a molecular weight of 325.50 g/mol. Its IUPAC name is N-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide
PubChem CID86265193
Molecular FormulaC16H23NO2S2
Molecular Weight325.50 g/mol
Exact Mass325.12
IUPAC NameN-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)NCCSC1CCOCC1
InChIInChI=1S/C16H23NO2S2/c18-16(8-12-20-14-4-2-1-3-5-14)17-9-13-21-15-6-10-19-11-7-15/h1-5,15H,6-13H2,(H,17,18)
InChIKeyPQSJEHLNFDIIKA-UHFFFAOYSA-N
XLogP3.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylsulfanylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide
CID 86265215
N-(cyclopropylmethyl)-3-phenylsulfanylpropanamide
CID 51076427
N-but-3-ynyl-3-phenylsulfanylpropanamide
CID 90537944
3-(4-methoxyphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide
CID 86265192
4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43239197
4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
CID 120542743
4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid
CID 54881086
N-[(4-hydroxycyclohexyl)methyl]-3-phenylsulfanylpropanamide
CID 106121354
N-[2-(oxan-4-ylsulfanyl)ethyl]aniline
CID 62990711
N-[2-(oxan-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)benzamide
CID 86265196
3-(4-chloro-3-methylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide
CID 86265219
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenylsulfanylpropanamide
CID 9481241

Frequently Asked Questions

What is the IUPAC name of N-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide?
The IUPAC name of N-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide (CID 86265193) is N-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide is O=C(CCSc1ccccc1)NCCSC1CCOCC1.
What is the InChIKey of N-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide?
The InChIKey is PQSJEHLNFDIIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S2/c18-16(8-12-20-14-4-2-1-3-5-14)17-9-13-21-15-6-10-19-11-7-15/h1-5,15H,6-13H2,(H,17,18).
What are the key properties of N-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide?
N-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide has a molecular weight of 325.50 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 86265193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).