(4-methylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone

C17H22O2S — CID 115787795

IUPAC(4-methylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
SMILESCSc1ccc(C(=O)C2CCOC3(CCCC3)C2)cc1
InChIInChI=1S/C17H22O2S/c1-20-15-6-4-13(5-7-15)16(18)14-8-11-19-17(12-14)9-2-3-10-17/h4-7,14H,2-3,8-12H2,1H3
InChIKeyHXANUPDUDWHJQJ-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.33
Rot. Bonds3

About (4-methylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone

(4-methylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone (PubChem CID 115787795) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
PubChem CID115787795
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name(4-methylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
SMILESCSc1ccc(C(=O)C2CCOC3(CCCC3)C2)cc1
InChIInChI=1S/C17H22O2S/c1-20-15-6-4-13(5-7-15)16(18)14-8-11-19-17(12-14)9-2-3-10-17/h4-7,14H,2-3,8-12H2,1H3
InChIKeyHXANUPDUDWHJQJ-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 79912669
(4-iodophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787374
6-oxaspiro[4.5]decan-9-yl(pyridin-4-yl)methanone
CID 79912789
(4-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79913550
(3-fluoro-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79912683
(4-methylsulfonylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 115783940
(3,5-difluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 79913940
[4-(2-aminoethyl)phenyl]-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 116577640
naphthalen-2-yl(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79908870
(4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79912433
(3-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79913116
(5-methylfuran-3-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787732

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone?
The IUPAC name of (4-methylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone (CID 115787795) is (4-methylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone.
What is the SMILES notation for (4-methylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone?
The canonical SMILES for (4-methylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone is CSc1ccc(C(=O)C2CCOC3(CCCC3)C2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone?
The InChIKey is HXANUPDUDWHJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-20-15-6-4-13(5-7-15)16(18)14-8-11-19-17(12-14)9-2-3-10-17/h4-7,14H,2-3,8-12H2,1H3.
What are the key properties of (4-methylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone?
(4-methylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone has a molecular weight of 290.43 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone is sourced from PubChem (CID 115787795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).