benzene;cyclohexane;cyclopenta-1,3-diene;cyclopentene;2,3-dihydrofuran;1,3-dioxole;ethane;1H-imidazole;1,3-oxazole;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;pyrrolidin-2-one;1,2,5-thiadiazole;1,3-thiazole;thiophene 1,1-dioxide

C87H166N12O9S3 — CID 160580987

About benzene;cyclohexane;cyclopenta-1,3-diene;cyclopentene;2,3-dihydrofuran;1,3-dioxole;ethane;1H-imidazole;1,3-oxazole;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;pyrrolidin-2-one;1,2,5-thiadiazole;1,3-thiazole;thiophene 1,1-dioxide

benzene;cyclohexane;cyclopenta-1,3-diene;cyclopentene;2,3-dihydrofuran;1,3-dioxole;ethane;1H-imidazole;1,3-oxazole;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;pyrrolidin-2-one;1,2,5-thiadiazole;1,3-thiazole;thiophene 1,1-dioxide (PubChem CID 160580987) has the molecular formula C87H166N12O9S3 and a molecular weight of 1620.56 g/mol. Its IUPAC name is benzene;cyclohexane;cyclopenta-1,3-diene;cyclopentene;2,3-dihydrofuran;1,3-dioxole;ethane;1H-imidazole;1,3-oxazole;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;pyrrolidin-2-one;1,2,5-thiadiazole;1,3-thiazole;thiophene 1,1-dioxide.

Molecular Properties

• Compound Name: benzene;cyclohexane;cyclopenta-1,3-diene;cyclopentene;2,3-dihydrofuran;1,3-dioxole;ethane;1H-imidazole;1,3-oxazole;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;pyrrolidin-2-one;1,2,5-thiadiazole;1,3-thiazole;thiophene 1,1-dioxide
• PubChem CID: 160580987
• Molecular Formula: C87H166N12O9S3
• Molecular Weight: 1620.56 g/mol
• Exact Mass: 1619.21
• IUPAC Name: benzene;cyclohexane;cyclopenta-1,3-diene;cyclopentene;2,3-dihydrofuran;1,3-dioxole;ethane;1H-imidazole;1,3-oxazole;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;pyrrolidin-2-one;1,2,5-thiadiazole;1,3-thiazole;thiophene 1,1-dioxide
• SMILES: C1=CCC=C1.C1=CCCC1.C1=CN=NC1.C1=COCC1.C1=COCO1.C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1CCCN1.O=S1(=O)C=CC=C1.O=c1[nH]cco1.c1c[nH]cn1.c1ccccc1.c1cn[nH]c1.c1cnsn1.c1cocn1.c1cscn1
• InChI: InChI=1S/C6H12.C6H6.C5H8.C5H6.C4H7NO.C4H4O2S.C4H6O.3C3H4N2.C3H3NO2.C3H3NO.C3H3NS.C3H4O2.C2H2N2S.15C2H6/c2*1-2-4-6-5-3-1;2*1-2-4-5-3-1;6-4-2-1-3-5-4;5-7(6)3-1-2-4-7;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;5-3-4-1-2-6-3;3*1-2-5-3-4-1;1-2-4-5-3-1;15*1-2/h1-6H2;1-6H;1-2H,3-5H2;1-4H,5H2;1-3H2,(H,5,6);1-4H;1,3H,2,4H2;1-3H,(H,4,5);1-2H,3H2;1-3H,(H,4,5);1-2H,(H,4,5);2*1-3H;1-2H,3H2;1-2H;15*1-2H3
• InChIKey: RBTXCDUBTBPVNJ-UHFFFAOYSA-N
• XLogP: 28.48
• TPSA: 283.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1620.56
LogP ≤ 5	28.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;cyclohexane;cyclopenta-1,3-diene;cyclopentene;2,3-dihydrofuran;1,3-dioxole;ethane;1H-imidazole;1,3-oxazole;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;pyrrolidin-2-one;1,2,5-thiadiazole;1,3-thiazole;thiophene 1,1-dioxide?

The IUPAC name of benzene;cyclohexane;cyclopenta-1,3-diene;cyclopentene;2,3-dihydrofuran;1,3-dioxole;ethane;1H-imidazole;1,3-oxazole;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;pyrrolidin-2-one;1,2,5-thiadiazole;1,3-thiazole;thiophene 1,1-dioxide (CID 160580987) is benzene;cyclohexane;cyclopenta-1,3-diene;cyclopentene;2,3-dihydrofuran;1,3-dioxole;ethane;1H-imidazole;1,3-oxazole;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;pyrrolidin-2-one;1,2,5-thiadiazole;1,3-thiazole;thiophene 1,1-dioxide.

What is the SMILES notation for benzene;cyclohexane;cyclopenta-1,3-diene;cyclopentene;2,3-dihydrofuran;1,3-dioxole;ethane;1H-imidazole;1,3-oxazole;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;pyrrolidin-2-one;1,2,5-thiadiazole;1,3-thiazole;thiophene 1,1-dioxide?

The canonical SMILES for benzene;cyclohexane;cyclopenta-1,3-diene;cyclopentene;2,3-dihydrofuran;1,3-dioxole;ethane;1H-imidazole;1,3-oxazole;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;pyrrolidin-2-one;1,2,5-thiadiazole;1,3-thiazole;thiophene 1,1-dioxide is C1=CCC=C1.C1=CCCC1.C1=CN=NC1.C1=COCC1.C1=COCO1.C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1CCCN1.O=S1(=O)C=CC=C1.O=c1[nH]cco1.c1c[nH]cn1.c1ccccc1.c1cn[nH]c1.c1cnsn1.c1cocn1.c1cscn1.

What is the InChIKey of benzene;cyclohexane;cyclopenta-1,3-diene;cyclopentene;2,3-dihydrofuran;1,3-dioxole;ethane;1H-imidazole;1,3-oxazole;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;pyrrolidin-2-one;1,2,5-thiadiazole;1,3-thiazole;thiophene 1,1-dioxide?

The InChIKey is RBTXCDUBTBPVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.C6H6.C5H8.C5H6.C4H7NO.C4H4O2S.C4H6O.3C3H4N2.C3H3NO2.C3H3NO.C3H3NS.C3H4O2.C2H2N2S.15C2H6/c2*1-2-4-6-5-3-1;2*1-2-4-5-3-1;6-4-2-1-3-5-4;5-7(6)3-1-2-4-7;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;5-3-4-1-2-6-3;3*1-2-5-3-4-1;1-2-4-5-3-1;15*1-2/h1-6H2;1-6H;1-2H,3-5H2;1-4H,5H2;1-3H2,(H,5,6);1-4H;1,3H,2,4H2;1-3H,(H,4,5);1-2H,3H2;1-3H,(H,4,5);1-2H,(H,4,5);2*1-3H;1-2H,3H2;1-2H;15*1-2H3.

What are the key properties of benzene;cyclohexane;cyclopenta-1,3-diene;cyclopentene;2,3-dihydrofuran;1,3-dioxole;ethane;1H-imidazole;1,3-oxazole;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;pyrrolidin-2-one;1,2,5-thiadiazole;1,3-thiazole;thiophene 1,1-dioxide?

benzene;cyclohexane;cyclopenta-1,3-diene;cyclopentene;2,3-dihydrofuran;1,3-dioxole;ethane;1H-imidazole;1,3-oxazole;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;pyrrolidin-2-one;1,2,5-thiadiazole;1,3-thiazole;thiophene 1,1-dioxide has a molecular weight of 1620.56 g/mol, XLogP of 28.48, 0 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;cyclohexane;cyclopenta-1,3-diene;cyclopentene;2,3-dihydrofuran;1,3-dioxole;ethane;1H-imidazole;1,3-oxazole;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;pyrrolidin-2-one;1,2,5-thiadiazole;1,3-thiazole;thiophene 1,1-dioxide is sourced from PubChem (CID 160580987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).