2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hexan-1-one

C16H28O2S — CID 114247062

IUPAC2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hexan-1-one
SMILESCCCCC(C)C(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H28O2S/c1-3-4-5-13(2)15(17)14-6-9-18-16(12-14)7-10-19-11-8-16/h13-14H,3-12H2,1-2H3
InChIKeyCHVAZBKNIIKWFH-UHFFFAOYSA-N
MW284.46 g/mol
LogP4.07
Rot. Bonds5

About 2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hexan-1-one

2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hexan-1-one (PubChem CID 114247062) has the molecular formula C16H28O2S and a molecular weight of 284.46 g/mol. Its IUPAC name is 2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hexan-1-one.

Molecular Properties

Compound Name2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hexan-1-one
PubChem CID114247062
Molecular FormulaC16H28O2S
Molecular Weight284.46 g/mol
Exact Mass284.18
IUPAC Name2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hexan-1-one
SMILESCCCCC(C)C(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H28O2S/c1-3-4-5-13(2)15(17)14-6-9-18-16(12-14)7-10-19-11-8-16/h13-14H,3-12H2,1-2H3
InChIKeyCHVAZBKNIIKWFH-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.46
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-1-one
CID 115788152
2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
CID 103455117
2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
CID 116584069
3-amino-2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one
CID 116564639
4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 79913472
4-amino-2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one
CID 116594794
4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116571732
2-amino-3-methoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 116594117
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-propoxyethanone
CID 79922148
2-amino-2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116557096
3-amino-2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)propan-1-one
CID 116564393
2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 79913238

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hexan-1-one?
The IUPAC name of 2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hexan-1-one (CID 114247062) is 2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hexan-1-one.
What is the SMILES notation for 2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hexan-1-one?
The canonical SMILES for 2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hexan-1-one is CCCCC(C)C(=O)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hexan-1-one?
The InChIKey is CHVAZBKNIIKWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2S/c1-3-4-5-13(2)15(17)14-6-9-18-16(12-14)7-10-19-11-8-16/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hexan-1-one?
2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hexan-1-one has a molecular weight of 284.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hexan-1-one is sourced from PubChem (CID 114247062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).