S-[3-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propyl] ethanethioate

C15H19NO2S — CID 88670492

IUPACS-[3-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propyl] ethanethioate
SMILESCC(=O)SCCC(=O)Nc1cccc2c1CCCC2
InChIInChI=1S/C15H19NO2S/c1-11(17)19-10-9-15(18)16-14-8-4-6-12-5-2-3-7-13(12)14/h4,6,8H,2-3,5,7,9-10H2,1H3,(H,16,18)
InChIKeyVOLLZWVMGFZXFU-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.17
Rot. Bonds4

About S-[3-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propyl] ethanethioate

S-[3-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propyl] ethanethioate (PubChem CID 88670492) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is S-[3-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propyl] ethanethioate
PubChem CID88670492
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC NameS-[3-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propyl] ethanethioate
SMILESCC(=O)SCCC(=O)Nc1cccc2c1CCCC2
InChIInChI=1S/C15H19NO2S/c1-11(17)19-10-9-15(18)16-14-8-4-6-12-5-2-3-7-13(12)14/h4,6,8H,2-3,5,7,9-10H2,1H3,(H,16,18)
InChIKeyVOLLZWVMGFZXFU-UHFFFAOYSA-N
XLogP3.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide
CID 652088
3-benzylsulfanyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 8797217
5-oxo-5-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pentanoic acid
CID 17435174
ethane;N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 178170556
2-amino-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 24708933
3-(methanesulfonamido)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 47175572
2-methoxy-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 17386781
2-(4-hydroxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 78838548
2-(cyclopropylmethylamino)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 60841919
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 16591562
5-(propan-2-ylsulfonylamino)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pentanamide
CID 20629238
4-bromo-N-[3-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propyl]benzamide
CID 26515879

Frequently Asked Questions

What is the IUPAC name of S-[3-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propyl] ethanethioate?
The IUPAC name of S-[3-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propyl] ethanethioate (CID 88670492) is S-[3-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propyl] ethanethioate.
What is the SMILES notation for S-[3-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propyl] ethanethioate?
The canonical SMILES for S-[3-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propyl] ethanethioate is CC(=O)SCCC(=O)Nc1cccc2c1CCCC2.
What is the InChIKey of S-[3-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propyl] ethanethioate?
The InChIKey is VOLLZWVMGFZXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-11(17)19-10-9-15(18)16-14-8-4-6-12-5-2-3-7-13(12)14/h4,6,8H,2-3,5,7,9-10H2,1H3,(H,16,18).
What are the key properties of S-[3-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propyl] ethanethioate?
S-[3-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propyl] ethanethioate has a molecular weight of 277.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propyl] ethanethioate is sourced from PubChem (CID 88670492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).