S-[2-oxo-2-[(8-oxo-8-phenyloctyl)amino]ethyl] ethanethioate

C18H25NO3S — CID 11645714

IUPACS-[2-oxo-2-[(8-oxo-8-phenyloctyl)amino]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCCCCCCCC(=O)c1ccccc1
InChIInChI=1S/C18H25NO3S/c1-15(20)23-14-18(22)19-13-9-4-2-3-8-12-17(21)16-10-6-5-7-11-16/h5-7,10-11H,2-4,8-9,12-14H2,1H3,(H,19,22)
InChIKeyKOCTWLKXYRWPAT-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.61
Rot. Bonds11

About S-[2-oxo-2-[(8-oxo-8-phenyloctyl)amino]ethyl] ethanethioate

S-[2-oxo-2-[(8-oxo-8-phenyloctyl)amino]ethyl] ethanethioate (PubChem CID 11645714) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is S-[2-oxo-2-[(8-oxo-8-phenyloctyl)amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[(8-oxo-8-phenyloctyl)amino]ethyl] ethanethioate
PubChem CID11645714
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC NameS-[2-oxo-2-[(8-oxo-8-phenyloctyl)amino]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCCCCCCCC(=O)c1ccccc1
InChIInChI=1S/C18H25NO3S/c1-15(20)23-14-18(22)19-13-9-4-2-3-8-12-17(21)16-10-6-5-7-11-16/h5-7,10-11H,2-4,8-9,12-14H2,1H3,(H,19,22)
InChIKeyKOCTWLKXYRWPAT-UHFFFAOYSA-N
XLogP3.61
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(6-benzamidohexylamino)-2-oxoethyl] ethanethioate
CID 58608910
S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate
CID 11370695
S-[2-[[6-(4-acetylanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
CID 11660578
N-(6-hydroxyhexyl)-5-oxo-5-phenylpentanamide
CID 108807536
N-(3-acetamidopropyl)-5-oxo-5-phenylpentanamide
CID 110354627
1,15-diphenylpentadecane-1,15-dione
CID 159981687
1-phenyldodecane-1,11-dione
CID 13147766
1-phenyloctadecane-1,17-dione
CID 70545901
S-[2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
CID 58608871
1-phenylheptane-1,6-dione
CID 11333176
S-[2-[[6-(3,4-dichloroanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
CID 11618064
1-phenylheptadecan-1-one
CID 577626

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-[(8-oxo-8-phenyloctyl)amino]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[(8-oxo-8-phenyloctyl)amino]ethyl] ethanethioate (CID 11645714) is S-[2-oxo-2-[(8-oxo-8-phenyloctyl)amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[(8-oxo-8-phenyloctyl)amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[(8-oxo-8-phenyloctyl)amino]ethyl] ethanethioate is CC(=O)SCC(=O)NCCCCCCCC(=O)c1ccccc1.
What is the InChIKey of S-[2-oxo-2-[(8-oxo-8-phenyloctyl)amino]ethyl] ethanethioate?
The InChIKey is KOCTWLKXYRWPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-15(20)23-14-18(22)19-13-9-4-2-3-8-12-17(21)16-10-6-5-7-11-16/h5-7,10-11H,2-4,8-9,12-14H2,1H3,(H,19,22).
What are the key properties of S-[2-oxo-2-[(8-oxo-8-phenyloctyl)amino]ethyl] ethanethioate?
S-[2-oxo-2-[(8-oxo-8-phenyloctyl)amino]ethyl] ethanethioate has a molecular weight of 335.47 g/mol, XLogP of 3.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[(8-oxo-8-phenyloctyl)amino]ethyl] ethanethioate is sourced from PubChem (CID 11645714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).