9-methyl-3,9-di(propan-2-yl)-3a,4,5,6,7,8,10,10a-octahydrocyclonona[d][1,3]thiazol-2-one

C17H31NOS — CID 166734019

IUPAC9-methyl-3,9-di(propan-2-yl)-3a,4,5,6,7,8,10,10a-octahydrocyclonona[d][1,3]thiazol-2-one
SMILESCC(C)N1C(=O)SC2CC(C)(C(C)C)CCCCCC21
InChIInChI=1S/C17H31NOS/c1-12(2)17(5)10-8-6-7-9-14-15(11-17)20-16(19)18(14)13(3)4/h12-15H,6-11H2,1-5H3
InChIKeyYSENUTJCUJDITP-UHFFFAOYSA-N
MW297.51 g/mol
LogP5.32
Rot. Bonds2

About 9-methyl-3,9-di(propan-2-yl)-3a,4,5,6,7,8,10,10a-octahydrocyclonona[d][1,3]thiazol-2-one

9-methyl-3,9-di(propan-2-yl)-3a,4,5,6,7,8,10,10a-octahydrocyclonona[d][1,3]thiazol-2-one (PubChem CID 166734019) has the molecular formula C17H31NOS and a molecular weight of 297.51 g/mol. Its IUPAC name is 9-methyl-3,9-di(propan-2-yl)-3a,4,5,6,7,8,10,10a-octahydrocyclonona[d][1,3]thiazol-2-one.

Molecular Properties

Compound Name9-methyl-3,9-di(propan-2-yl)-3a,4,5,6,7,8,10,10a-octahydrocyclonona[d][1,3]thiazol-2-one
PubChem CID166734019
Molecular FormulaC17H31NOS
Molecular Weight297.51 g/mol
Exact Mass297.21
IUPAC Name9-methyl-3,9-di(propan-2-yl)-3a,4,5,6,7,8,10,10a-octahydrocyclonona[d][1,3]thiazol-2-one
SMILESCC(C)N1C(=O)SC2CC(C)(C(C)C)CCCCCC21
InChIInChI=1S/C17H31NOS/c1-12(2)17(5)10-8-6-7-9-14-15(11-17)20-16(19)18(14)13(3)4/h12-15H,6-11H2,1-5H3
InChIKeyYSENUTJCUJDITP-UHFFFAOYSA-N
XLogP5.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.51
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-3-propan-2-ylcyclohexan-1-amine
CID 19888682
CID 174023912
CID 174023912
1-(1-methylcyclopentyl)ethylcyclohexane
CID 91321449
trans-(1R,3S)-3-methyl-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 124680789
3-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 67986591
8-cyclopropyl-9-propan-2-yl-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64885894
6-amino-6-methyl-3-(2-methylpropyl)-1-propan-2-yl-3,4,4a,5,7,8,9,10,11,11a-decahydrocyclonona[b]pyridine-2-thione
CID 166734008
[(3R)-3-methyl-3-propan-2-ylcyclohexyl] acetate
CID 123414870
3-methyl-3-propan-2-yl-9-azabicyclo[4.2.1]nonane
CID 134214633
(3-methyl-3-propan-2-ylcyclohexyl) carbonochloridate
CID 20570511
N-methyl-3-oxo-2-propan-2-yl-2-azaspiro[3.5]nonane-1-carboxamide
CID 110204020
2-(3-methyl-3-propan-2-ylcyclohexyl)oxyacetaldehyde
CID 57151132

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3,9-di(propan-2-yl)-3a,4,5,6,7,8,10,10a-octahydrocyclonona[d][1,3]thiazol-2-one?
The IUPAC name of 9-methyl-3,9-di(propan-2-yl)-3a,4,5,6,7,8,10,10a-octahydrocyclonona[d][1,3]thiazol-2-one (CID 166734019) is 9-methyl-3,9-di(propan-2-yl)-3a,4,5,6,7,8,10,10a-octahydrocyclonona[d][1,3]thiazol-2-one.
What is the SMILES notation for 9-methyl-3,9-di(propan-2-yl)-3a,4,5,6,7,8,10,10a-octahydrocyclonona[d][1,3]thiazol-2-one?
The canonical SMILES for 9-methyl-3,9-di(propan-2-yl)-3a,4,5,6,7,8,10,10a-octahydrocyclonona[d][1,3]thiazol-2-one is CC(C)N1C(=O)SC2CC(C)(C(C)C)CCCCCC21.
What is the InChIKey of 9-methyl-3,9-di(propan-2-yl)-3a,4,5,6,7,8,10,10a-octahydrocyclonona[d][1,3]thiazol-2-one?
The InChIKey is YSENUTJCUJDITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NOS/c1-12(2)17(5)10-8-6-7-9-14-15(11-17)20-16(19)18(14)13(3)4/h12-15H,6-11H2,1-5H3.
What are the key properties of 9-methyl-3,9-di(propan-2-yl)-3a,4,5,6,7,8,10,10a-octahydrocyclonona[d][1,3]thiazol-2-one?
9-methyl-3,9-di(propan-2-yl)-3a,4,5,6,7,8,10,10a-octahydrocyclonona[d][1,3]thiazol-2-one has a molecular weight of 297.51 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3,9-di(propan-2-yl)-3a,4,5,6,7,8,10,10a-octahydrocyclonona[d][1,3]thiazol-2-one is sourced from PubChem (CID 166734019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).