2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanethioamide

C13H17NOS — CID 82083468

IUPAC2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanethioamide
SMILESCC(Oc1cccc2c1CCCC2)C(N)=S
InChIInChI=1S/C13H17NOS/c1-9(13(14)16)15-12-8-4-6-10-5-2-3-7-11(10)12/h4,6,8-9H,2-3,5,7H2,1H3,(H2,14,16)
InChIKeyHZCURJWEABVSLM-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.62
Rot. Bonds3

About 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanethioamide

2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanethioamide (PubChem CID 82083468) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanethioamide.

Molecular Properties

Compound Name2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanethioamide
PubChem CID82083468
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanethioamide
SMILESCC(Oc1cccc2c1CCCC2)C(N)=S
InChIInChI=1S/C13H17NOS/c1-9(13(14)16)15-12-8-4-6-10-5-2-3-7-11(10)12/h4,6,8-9H,2-3,5,7H2,1H3,(H2,14,16)
InChIKeyHZCURJWEABVSLM-UHFFFAOYSA-N
XLogP2.62
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanethioamide?
The IUPAC name of 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanethioamide (CID 82083468) is 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanethioamide.
What is the SMILES notation for 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanethioamide?
The canonical SMILES for 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanethioamide is CC(Oc1cccc2c1CCCC2)C(N)=S.
What is the InChIKey of 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanethioamide?
The InChIKey is HZCURJWEABVSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-9(13(14)16)15-12-8-4-6-10-5-2-3-7-11(10)12/h4,6,8-9H,2-3,5,7H2,1H3,(H2,14,16).
What are the key properties of 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanethioamide?
2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanethioamide has a molecular weight of 235.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanethioamide is sourced from PubChem (CID 82083468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).