8-(4-chlorobutanoyl)-4-(2-methoxyethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

C14H23ClN2O3S — CID 42882822

IUPAC8-(4-chlorobutanoyl)-4-(2-methoxyethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCOCCN1C(=O)CSC12CCN(C(=O)CCCCl)CC2
InChIInChI=1S/C14H23ClN2O3S/c1-20-10-9-17-13(19)11-21-14(17)4-7-16(8-5-14)12(18)3-2-6-15/h2-11H2,1H3
InChIKeyVWEKXVYCNBVMFL-UHFFFAOYSA-N
MW334.87 g/mol
LogP1.55
Rot. Bonds6

About 8-(4-chlorobutanoyl)-4-(2-methoxyethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

8-(4-chlorobutanoyl)-4-(2-methoxyethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 42882822) has the molecular formula C14H23ClN2O3S and a molecular weight of 334.87 g/mol. Its IUPAC name is 8-(4-chlorobutanoyl)-4-(2-methoxyethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(4-chlorobutanoyl)-4-(2-methoxyethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID42882822
Molecular FormulaC14H23ClN2O3S
Molecular Weight334.87 g/mol
Exact Mass334.11
IUPAC Name8-(4-chlorobutanoyl)-4-(2-methoxyethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCOCCN1C(=O)CSC12CCN(C(=O)CCCCl)CC2
InChIInChI=1S/C14H23ClN2O3S/c1-20-10-9-17-13(19)11-21-14(17)4-7-16(8-5-14)12(18)3-2-6-15/h2-11H2,1H3
InChIKeyVWEKXVYCNBVMFL-UHFFFAOYSA-N
XLogP1.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorobutanoyl)-4-(2-methoxyethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(4-chlorobutanoyl)-4-(2-methoxyethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (CID 42882822) is 8-(4-chlorobutanoyl)-4-(2-methoxyethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(4-chlorobutanoyl)-4-(2-methoxyethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(4-chlorobutanoyl)-4-(2-methoxyethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one is COCCN1C(=O)CSC12CCN(C(=O)CCCCl)CC2.
What is the InChIKey of 8-(4-chlorobutanoyl)-4-(2-methoxyethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is VWEKXVYCNBVMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O3S/c1-20-10-9-17-13(19)11-21-14(17)4-7-16(8-5-14)12(18)3-2-6-15/h2-11H2,1H3.
What are the key properties of 8-(4-chlorobutanoyl)-4-(2-methoxyethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
8-(4-chlorobutanoyl)-4-(2-methoxyethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 334.87 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorobutanoyl)-4-(2-methoxyethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 42882822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).