ethane;ethanethiol;formaldehyde;3-methylbutan-1-ol;1-methyl-5-(2-methylpropyl)pyrazole;2-methyl-5-propan-2-ylpyridine;2-(2-methylpropyl)furan;2-(2-methylpropyl)-1,3-oxazole;5-(2-methylpropyl)-1H-pyrazole;2-(2-methylpropyl)-1,3-thiazole;bis(3-propan-2-ylpyridine);(5-propan-2-yl-2-pyridinyl)methanethiol;1-(3-propan-2-ylpyrrolidin-1-yl)ethanone

C91H153N11O6S3 — CID 162054128

About ethane;ethanethiol;formaldehyde;3-methylbutan-1-ol;1-methyl-5-(2-methylpropyl)pyrazole;2-methyl-5-propan-2-ylpyridine;2-(2-methylpropyl)furan;2-(2-methylpropyl)-1,3-oxazole;5-(2-methylpropyl)-1H-pyrazole;2-(2-methylpropyl)-1,3-thiazole;bis(3-propan-2-ylpyridine);(5-propan-2-yl-2-pyridinyl)methanethiol;1-(3-propan-2-ylpyrrolidin-1-yl)ethanone

ethane;ethanethiol;formaldehyde;3-methylbutan-1-ol;1-methyl-5-(2-methylpropyl)pyrazole;2-methyl-5-propan-2-ylpyridine;2-(2-methylpropyl)furan;2-(2-methylpropyl)-1,3-oxazole;5-(2-methylpropyl)-1H-pyrazole;2-(2-methylpropyl)-1,3-thiazole;bis(3-propan-2-ylpyridine);(5-propan-2-yl-2-pyridinyl)methanethiol;1-(3-propan-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 162054128) has the molecular formula C91H153N11O6S3 and a molecular weight of 1593.50 g/mol. Its IUPAC name is ethane;ethanethiol;formaldehyde;3-methylbutan-1-ol;1-methyl-5-(2-methylpropyl)pyrazole;2-methyl-5-propan-2-ylpyridine;2-(2-methylpropyl)furan;2-(2-methylpropyl)-1,3-oxazole;5-(2-methylpropyl)-1H-pyrazole;2-(2-methylpropyl)-1,3-thiazole;bis(3-propan-2-ylpyridine);(5-propan-2-yl-2-pyridinyl)methanethiol;1-(3-propan-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

• Compound Name: ethane;ethanethiol;formaldehyde;3-methylbutan-1-ol;1-methyl-5-(2-methylpropyl)pyrazole;2-methyl-5-propan-2-ylpyridine;2-(2-methylpropyl)furan;2-(2-methylpropyl)-1,3-oxazole;5-(2-methylpropyl)-1H-pyrazole;2-(2-methylpropyl)-1,3-thiazole;bis(3-propan-2-ylpyridine);(5-propan-2-yl-2-pyridinyl)methanethiol;1-(3-propan-2-ylpyrrolidin-1-yl)ethanone
• PubChem CID: 162054128
• Molecular Formula: C91H153N11O6S3
• Molecular Weight: 1593.50 g/mol
• Exact Mass: 1592.12
• IUPAC Name: ethane;ethanethiol;formaldehyde;3-methylbutan-1-ol;1-methyl-5-(2-methylpropyl)pyrazole;2-methyl-5-propan-2-ylpyridine;2-(2-methylpropyl)furan;2-(2-methylpropyl)-1,3-oxazole;5-(2-methylpropyl)-1H-pyrazole;2-(2-methylpropyl)-1,3-thiazole;bis(3-propan-2-ylpyridine);(5-propan-2-yl-2-pyridinyl)methanethiol;1-(3-propan-2-ylpyrrolidin-1-yl)ethanone
• SMILES: C=O.C=O.CC.CC(=O)N1CCC(C(C)C)C1.CC(C)CCO.CC(C)Cc1ccco1.CC(C)Cc1ccn[nH]1.CC(C)Cc1ccnn1C.CC(C)Cc1ncco1.CC(C)Cc1nccs1.CC(C)c1ccc(CS)nc1.CC(C)c1cccnc1.CC(C)c1cccnc1.CCS.Cc1ccc(C(C)C)cn1
• InChI: InChI=1S/C9H17NO.C9H13NS.C9H13N.C8H14N2.2C8H11N.C8H12O.C7H12N2.C7H11NO.C7H11NS.C5H12O.C2H6S.C2H6.2CH2O/c1-7(2)9-4-5-10(6-9)8(3)11;1-7(2)8-3-4-9(6-11)10-5-8;1-7(2)9-5-4-8(3)10-6-9;1-7(2)6-8-4-5-9-10(8)3;2*1-7(2)8-4-3-5-9-6-8;1-7(2)6-8-4-3-5-9-8;1-6(2)5-7-3-4-8-9-7;2*1-6(2)5-7-8-3-4-9-7;1-5(2)3-4-6;1-2-3;3*1-2/h7,9H,4-6H2,1-3H3;3-5,7,11H,6H2,1-2H3;4-7H,1-3H3;4-5,7H,6H2,1-3H3;2*3-7H,1-2H3;3-5,7H,6H2,1-2H3;3-4,6H,5H2,1-2H3,(H,8,9);2*3-4,6H,5H2,1-2H3;5-6H,3-4H2,1-2H3;3H,2H2,1H3;1-2H3;2*1H2
• InChIKey: YYYGRYVXAMZSDR-UHFFFAOYSA-N
• XLogP: 23.61
• TPSA: 224.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.50
LogP ≤ 5	23.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;ethanethiol;formaldehyde;3-methylbutan-1-ol;1-methyl-5-(2-methylpropyl)pyrazole;2-methyl-5-propan-2-ylpyridine;2-(2-methylpropyl)furan;2-(2-methylpropyl)-1,3-oxazole;5-(2-methylpropyl)-1H-pyrazole;2-(2-methylpropyl)-1,3-thiazole;bis(3-propan-2-ylpyridine);(5-propan-2-yl-2-pyridinyl)methanethiol;1-(3-propan-2-ylpyrrolidin-1-yl)ethanone?

The IUPAC name of ethane;ethanethiol;formaldehyde;3-methylbutan-1-ol;1-methyl-5-(2-methylpropyl)pyrazole;2-methyl-5-propan-2-ylpyridine;2-(2-methylpropyl)furan;2-(2-methylpropyl)-1,3-oxazole;5-(2-methylpropyl)-1H-pyrazole;2-(2-methylpropyl)-1,3-thiazole;bis(3-propan-2-ylpyridine);(5-propan-2-yl-2-pyridinyl)methanethiol;1-(3-propan-2-ylpyrrolidin-1-yl)ethanone (CID 162054128) is ethane;ethanethiol;formaldehyde;3-methylbutan-1-ol;1-methyl-5-(2-methylpropyl)pyrazole;2-methyl-5-propan-2-ylpyridine;2-(2-methylpropyl)furan;2-(2-methylpropyl)-1,3-oxazole;5-(2-methylpropyl)-1H-pyrazole;2-(2-methylpropyl)-1,3-thiazole;bis(3-propan-2-ylpyridine);(5-propan-2-yl-2-pyridinyl)methanethiol;1-(3-propan-2-ylpyrrolidin-1-yl)ethanone.

What is the SMILES notation for ethane;ethanethiol;formaldehyde;3-methylbutan-1-ol;1-methyl-5-(2-methylpropyl)pyrazole;2-methyl-5-propan-2-ylpyridine;2-(2-methylpropyl)furan;2-(2-methylpropyl)-1,3-oxazole;5-(2-methylpropyl)-1H-pyrazole;2-(2-methylpropyl)-1,3-thiazole;bis(3-propan-2-ylpyridine);(5-propan-2-yl-2-pyridinyl)methanethiol;1-(3-propan-2-ylpyrrolidin-1-yl)ethanone?

The canonical SMILES for ethane;ethanethiol;formaldehyde;3-methylbutan-1-ol;1-methyl-5-(2-methylpropyl)pyrazole;2-methyl-5-propan-2-ylpyridine;2-(2-methylpropyl)furan;2-(2-methylpropyl)-1,3-oxazole;5-(2-methylpropyl)-1H-pyrazole;2-(2-methylpropyl)-1,3-thiazole;bis(3-propan-2-ylpyridine);(5-propan-2-yl-2-pyridinyl)methanethiol;1-(3-propan-2-ylpyrrolidin-1-yl)ethanone is C=O.C=O.CC.CC(=O)N1CCC(C(C)C)C1.CC(C)CCO.CC(C)Cc1ccco1.CC(C)Cc1ccn[nH]1.CC(C)Cc1ccnn1C.CC(C)Cc1ncco1.CC(C)Cc1nccs1.CC(C)c1ccc(CS)nc1.CC(C)c1cccnc1.CC(C)c1cccnc1.CCS.Cc1ccc(C(C)C)cn1.

What is the InChIKey of ethane;ethanethiol;formaldehyde;3-methylbutan-1-ol;1-methyl-5-(2-methylpropyl)pyrazole;2-methyl-5-propan-2-ylpyridine;2-(2-methylpropyl)furan;2-(2-methylpropyl)-1,3-oxazole;5-(2-methylpropyl)-1H-pyrazole;2-(2-methylpropyl)-1,3-thiazole;bis(3-propan-2-ylpyridine);(5-propan-2-yl-2-pyridinyl)methanethiol;1-(3-propan-2-ylpyrrolidin-1-yl)ethanone?

The InChIKey is YYYGRYVXAMZSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO.C9H13NS.C9H13N.C8H14N2.2C8H11N.C8H12O.C7H12N2.C7H11NO.C7H11NS.C5H12O.C2H6S.C2H6.2CH2O/c1-7(2)9-4-5-10(6-9)8(3)11;1-7(2)8-3-4-9(6-11)10-5-8;1-7(2)9-5-4-8(3)10-6-9;1-7(2)6-8-4-5-9-10(8)3;2*1-7(2)8-4-3-5-9-6-8;1-7(2)6-8-4-3-5-9-8;1-6(2)5-7-3-4-8-9-7;2*1-6(2)5-7-8-3-4-9-7;1-5(2)3-4-6;1-2-3;3*1-2/h7,9H,4-6H2,1-3H3;3-5,7,11H,6H2,1-2H3;4-7H,1-3H3;4-5,7H,6H2,1-3H3;2*3-7H,1-2H3;3-5,7H,6H2,1-2H3;3-4,6H,5H2,1-2H3,(H,8,9);2*3-4,6H,5H2,1-2H3;5-6H,3-4H2,1-2H3;3H,2H2,1H3;1-2H3;2*1H2.

What are the key properties of ethane;ethanethiol;formaldehyde;3-methylbutan-1-ol;1-methyl-5-(2-methylpropyl)pyrazole;2-methyl-5-propan-2-ylpyridine;2-(2-methylpropyl)furan;2-(2-methylpropyl)-1,3-oxazole;5-(2-methylpropyl)-1H-pyrazole;2-(2-methylpropyl)-1,3-thiazole;bis(3-propan-2-ylpyridine);(5-propan-2-yl-2-pyridinyl)methanethiol;1-(3-propan-2-ylpyrrolidin-1-yl)ethanone?

ethane;ethanethiol;formaldehyde;3-methylbutan-1-ol;1-methyl-5-(2-methylpropyl)pyrazole;2-methyl-5-propan-2-ylpyridine;2-(2-methylpropyl)furan;2-(2-methylpropyl)-1,3-oxazole;5-(2-methylpropyl)-1H-pyrazole;2-(2-methylpropyl)-1,3-thiazole;bis(3-propan-2-ylpyridine);(5-propan-2-yl-2-pyridinyl)methanethiol;1-(3-propan-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 1593.50 g/mol, XLogP of 23.61, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethanethiol;formaldehyde;3-methylbutan-1-ol;1-methyl-5-(2-methylpropyl)pyrazole;2-methyl-5-propan-2-ylpyridine;2-(2-methylpropyl)furan;2-(2-methylpropyl)-1,3-oxazole;5-(2-methylpropyl)-1H-pyrazole;2-(2-methylpropyl)-1,3-thiazole;bis(3-propan-2-ylpyridine);(5-propan-2-yl-2-pyridinyl)methanethiol;1-(3-propan-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 162054128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).