2-[(5-hydroxy-5-methylcyclooctyl)methyl]-5-methyl-5-propan-2-yl-1,3-thiazol-4-one

C17H29NO2S — CID 58048361

IUPAC2-[(5-hydroxy-5-methylcyclooctyl)methyl]-5-methyl-5-propan-2-yl-1,3-thiazol-4-one
SMILESCC(C)C1(C)SC(CC2CCCC(C)(O)CCC2)=NC1=O
InChIInChI=1S/C17H29NO2S/c1-12(2)17(4)15(19)18-14(21-17)11-13-7-5-9-16(3,20)10-6-8-13/h12-13,20H,5-11H2,1-4H3
InChIKeyKCSYXCQTARRGMO-UHFFFAOYSA-N
MW311.49 g/mol
LogP4.18
Rot. Bonds3

About 2-[(5-hydroxy-5-methylcyclooctyl)methyl]-5-methyl-5-propan-2-yl-1,3-thiazol-4-one

2-[(5-hydroxy-5-methylcyclooctyl)methyl]-5-methyl-5-propan-2-yl-1,3-thiazol-4-one (PubChem CID 58048361) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is 2-[(5-hydroxy-5-methylcyclooctyl)methyl]-5-methyl-5-propan-2-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[(5-hydroxy-5-methylcyclooctyl)methyl]-5-methyl-5-propan-2-yl-1,3-thiazol-4-one
PubChem CID58048361
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Name2-[(5-hydroxy-5-methylcyclooctyl)methyl]-5-methyl-5-propan-2-yl-1,3-thiazol-4-one
SMILESCC(C)C1(C)SC(CC2CCCC(C)(O)CCC2)=NC1=O
InChIInChI=1S/C17H29NO2S/c1-12(2)17(4)15(19)18-14(21-17)11-13-7-5-9-16(3,20)10-6-8-13/h12-13,20H,5-11H2,1-4H3
InChIKeyKCSYXCQTARRGMO-UHFFFAOYSA-N
XLogP4.18
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclooctylmethyl)-5-(dimethylamino)-5-methyl-1,3-thiazol-4-one
CID 58048393
(5S)-2-[2-(1-fluorocyclohexyl)ethyl]-5-methyl-5-propan-2-yl-1,3-thiazol-4-one
CID 58048111
2-(cyclooctylmethyl)-7-methoxy-1-thia-3-azaspiro[4.5]dec-2-en-4-one
CID 58048223
1-methyl-3-(3-methylbutyl)cyclohexan-1-ol
CID 18356810
1-methyl-3-(2-methylpropyl)cycloheptan-1-ol
CID 18356800
3-(2-aminopropyl)-1-methylcyclohexan-1-ol
CID 84731931
N-[(1S,3S)-3-hydroxy-3-methylcyclohexyl]-2-methylpropanamide
CID 139383920
1-(aminomethyl)-3-(2-methylpropyl)cyclohexan-1-ol
CID 107429492
4-ethyl-1-propan-2-ylcycloheptan-1-ol
CID 65085832
3-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methylpropyl)pyrazin-2-one
CID 107407490
(5R)-2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazol-4-one
CID 58048203
5-(cyclohexylmethyl)imidazole-2,4-dione
CID 141042921

Frequently Asked Questions

What is the IUPAC name of 2-[(5-hydroxy-5-methylcyclooctyl)methyl]-5-methyl-5-propan-2-yl-1,3-thiazol-4-one?
The IUPAC name of 2-[(5-hydroxy-5-methylcyclooctyl)methyl]-5-methyl-5-propan-2-yl-1,3-thiazol-4-one (CID 58048361) is 2-[(5-hydroxy-5-methylcyclooctyl)methyl]-5-methyl-5-propan-2-yl-1,3-thiazol-4-one.
What is the SMILES notation for 2-[(5-hydroxy-5-methylcyclooctyl)methyl]-5-methyl-5-propan-2-yl-1,3-thiazol-4-one?
The canonical SMILES for 2-[(5-hydroxy-5-methylcyclooctyl)methyl]-5-methyl-5-propan-2-yl-1,3-thiazol-4-one is CC(C)C1(C)SC(CC2CCCC(C)(O)CCC2)=NC1=O.
What is the InChIKey of 2-[(5-hydroxy-5-methylcyclooctyl)methyl]-5-methyl-5-propan-2-yl-1,3-thiazol-4-one?
The InChIKey is KCSYXCQTARRGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-12(2)17(4)15(19)18-14(21-17)11-13-7-5-9-16(3,20)10-6-8-13/h12-13,20H,5-11H2,1-4H3.
What are the key properties of 2-[(5-hydroxy-5-methylcyclooctyl)methyl]-5-methyl-5-propan-2-yl-1,3-thiazol-4-one?
2-[(5-hydroxy-5-methylcyclooctyl)methyl]-5-methyl-5-propan-2-yl-1,3-thiazol-4-one has a molecular weight of 311.49 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxy-5-methylcyclooctyl)methyl]-5-methyl-5-propan-2-yl-1,3-thiazol-4-one is sourced from PubChem (CID 58048361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).