2-(3-chlorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone

C17H21ClO2S — CID 79909435

IUPAC2-(3-chlorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
SMILESO=C(CSc1cccc(Cl)c1)C1CCOC2(CCCC2)C1
InChIInChI=1S/C17H21ClO2S/c18-14-4-3-5-15(10-14)21-12-16(19)13-6-9-20-17(11-13)7-1-2-8-17/h3-5,10,13H,1-2,6-9,11-12H2
InChIKeyHFJHOHGJDIVGAN-UHFFFAOYSA-N
MW324.87 g/mol
LogP4.74
Rot. Bonds4

About 2-(3-chlorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone

2-(3-chlorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone (PubChem CID 79909435) has the molecular formula C17H21ClO2S and a molecular weight of 324.87 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
PubChem CID79909435
Molecular FormulaC17H21ClO2S
Molecular Weight324.87 g/mol
Exact Mass324.10
IUPAC Name2-(3-chlorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
SMILESO=C(CSc1cccc(Cl)c1)C1CCOC2(CCCC2)C1
InChIInChI=1S/C17H21ClO2S/c18-14-4-3-5-15(10-14)21-12-16(19)13-6-9-20-17(11-13)7-1-2-8-17/h3-5,10,13H,1-2,6-9,11-12H2
InChIKeyHFJHOHGJDIVGAN-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.87
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone?
The IUPAC name of 2-(3-chlorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone (CID 79909435) is 2-(3-chlorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone?
The canonical SMILES for 2-(3-chlorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone is O=C(CSc1cccc(Cl)c1)C1CCOC2(CCCC2)C1.
What is the InChIKey of 2-(3-chlorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone?
The InChIKey is HFJHOHGJDIVGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO2S/c18-14-4-3-5-15(10-14)21-12-16(19)13-6-9-20-17(11-13)7-1-2-8-17/h3-5,10,13H,1-2,6-9,11-12H2.
What are the key properties of 2-(3-chlorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone?
2-(3-chlorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone has a molecular weight of 324.87 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone is sourced from PubChem (CID 79909435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).