8-[4-(4-methoxyphenyl)sulfanylbutyl]-8-azaspiro[4.5]decane-7,9-dione

C20H27NO3S — CID 139959026

IUPAC8-[4-(4-methoxyphenyl)sulfanylbutyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESCOc1ccc(SCCCCN2C(=O)CC3(CCCC3)CC2=O)cc1
InChIInChI=1S/C20H27NO3S/c1-24-16-6-8-17(9-7-16)25-13-5-4-12-21-18(22)14-20(15-19(21)23)10-2-3-11-20/h6-9H,2-5,10-15H2,1H3
InChIKeyFFNLUTWKTIFHBH-UHFFFAOYSA-N
MW361.51 g/mol
LogP4.28
Rot. Bonds7

About 8-[4-(4-methoxyphenyl)sulfanylbutyl]-8-azaspiro[4.5]decane-7,9-dione

8-[4-(4-methoxyphenyl)sulfanylbutyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 139959026) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is 8-[4-(4-methoxyphenyl)sulfanylbutyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[4-(4-methoxyphenyl)sulfanylbutyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID139959026
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Name8-[4-(4-methoxyphenyl)sulfanylbutyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESCOc1ccc(SCCCCN2C(=O)CC3(CCCC3)CC2=O)cc1
InChIInChI=1S/C20H27NO3S/c1-24-16-6-8-17(9-7-16)25-13-5-4-12-21-18(22)14-20(15-19(21)23)10-2-3-11-20/h6-9H,2-5,10-15H2,1H3
InChIKeyFFNLUTWKTIFHBH-UHFFFAOYSA-N
XLogP4.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-methoxyphenyl)sulfanylbutyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[4-(4-methoxyphenyl)sulfanylbutyl]-8-azaspiro[4.5]decane-7,9-dione (CID 139959026) is 8-[4-(4-methoxyphenyl)sulfanylbutyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[4-(4-methoxyphenyl)sulfanylbutyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[4-(4-methoxyphenyl)sulfanylbutyl]-8-azaspiro[4.5]decane-7,9-dione is COc1ccc(SCCCCN2C(=O)CC3(CCCC3)CC2=O)cc1.
What is the InChIKey of 8-[4-(4-methoxyphenyl)sulfanylbutyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is FFNLUTWKTIFHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3S/c1-24-16-6-8-17(9-7-16)25-13-5-4-12-21-18(22)14-20(15-19(21)23)10-2-3-11-20/h6-9H,2-5,10-15H2,1H3.
What are the key properties of 8-[4-(4-methoxyphenyl)sulfanylbutyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[4-(4-methoxyphenyl)sulfanylbutyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 361.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-methoxyphenyl)sulfanylbutyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 139959026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).