S-[2-(6-benzamidohexylamino)-2-oxoethyl] ethanethioate

C17H24N2O3S — CID 58608910

IUPACS-[2-(6-benzamidohexylamino)-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCCCCCCNC(=O)c1ccccc1
InChIInChI=1S/C17H24N2O3S/c1-14(20)23-13-16(21)18-11-7-2-3-8-12-19-17(22)15-9-5-4-6-10-15/h4-6,9-10H,2-3,7-8,11-13H2,1H3,(H,18,21)(H,19,22)
InChIKeyPPWBESYPRBMABM-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.37
Rot. Bonds10

About S-[2-(6-benzamidohexylamino)-2-oxoethyl] ethanethioate

S-[2-(6-benzamidohexylamino)-2-oxoethyl] ethanethioate (PubChem CID 58608910) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is S-[2-(6-benzamidohexylamino)-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(6-benzamidohexylamino)-2-oxoethyl] ethanethioate
PubChem CID58608910
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC NameS-[2-(6-benzamidohexylamino)-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCCCCCCNC(=O)c1ccccc1
InChIInChI=1S/C17H24N2O3S/c1-14(20)23-13-16(21)18-11-7-2-3-8-12-19-17(22)15-9-5-4-6-10-15/h4-6,9-10H,2-3,7-8,11-13H2,1H3,(H,18,21)(H,19,22)
InChIKeyPPWBESYPRBMABM-UHFFFAOYSA-N
XLogP2.37
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.37
H-Bond Donors ≤ 52
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-oxo-2-[(8-oxo-8-phenyloctyl)amino]ethyl] ethanethioate
CID 11645714
S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate
CID 11370695
S-(2-benzamidoethyl) ethanethioate
CID 24975049
N-[5-[(2-sulfanylacetyl)amino]pentyl]benzamide
CID 11482903
N-[3-(hexylamino)-3-oxopropyl]benzamide
CID 17154430
N-[6-(5-hydroxypentylamino)-6-oxohexyl]benzamide
CID 110839273
N-[3-oxo-3-(pentylamino)propyl]benzamide
CID 17154443
S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate
CID 86603506
N-[2-[[2-[4-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]butylamino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 101335616
N-(4-oxopentyl)benzamide
CID 10798281
N-[6-(2-methoxyethylamino)-6-oxohexyl]benzamide
CID 110839208
S-[2-[[6-(4-acetylanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
CID 11660578

Frequently Asked Questions

What is the IUPAC name of S-[2-(6-benzamidohexylamino)-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-(6-benzamidohexylamino)-2-oxoethyl] ethanethioate (CID 58608910) is S-[2-(6-benzamidohexylamino)-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-(6-benzamidohexylamino)-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-(6-benzamidohexylamino)-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)NCCCCCCNC(=O)c1ccccc1.
What is the InChIKey of S-[2-(6-benzamidohexylamino)-2-oxoethyl] ethanethioate?
The InChIKey is PPWBESYPRBMABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-14(20)23-13-16(21)18-11-7-2-3-8-12-19-17(22)15-9-5-4-6-10-15/h4-6,9-10H,2-3,7-8,11-13H2,1H3,(H,18,21)(H,19,22).
What are the key properties of S-[2-(6-benzamidohexylamino)-2-oxoethyl] ethanethioate?
S-[2-(6-benzamidohexylamino)-2-oxoethyl] ethanethioate has a molecular weight of 336.46 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(6-benzamidohexylamino)-2-oxoethyl] ethanethioate is sourced from PubChem (CID 58608910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).