About [3-[1-[1,1-bis[3-[3-(sulfanylmethyl)phenyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]phenyl]methanethiol
[3-[1-[1,1-bis[3-[3-(sulfanylmethyl)phenyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]phenyl]methanethiol (PubChem CID 102578592) has the molecular formula C32H30N6S3
and a molecular weight of 594.84 g/mol. Its IUPAC name is [3-[1-[1,1-bis[3-[3-(sulfanylmethyl)phenyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]phenyl]methanethiol.
Molecular Properties
| Compound Name | [3-[1-[1,1-bis[3-[3-(sulfanylmethyl)phenyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]phenyl]methanethiol |
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| PubChem CID | 102578592 |
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| Molecular Formula | C32H30N6S3 |
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| Molecular Weight | 594.84 g/mol |
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| Exact Mass | 594.17 |
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| IUPAC Name | [3-[1-[1,1-bis[3-[3-(sulfanylmethyl)phenyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]phenyl]methanethiol |
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| SMILES | CC(n1ccc(-c2cccc(CS)c2)n1)(n1ccc(-c2cccc(CS)c2)n1)n1ccc(-c2cccc(CS)c2)n1 |
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| InChI | InChI=1S/C32H30N6S3/c1-32(36-14-11-29(33-36)26-8-2-5-23(17-26)20-39,37-15-12-30(34-37)27-9-3-6-24(18-27)21-40)38-16-13-31(35-38)28-10-4-7-25(19-28)22-41/h2-19,39-41H,20-22H2,1H3 |
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| InChIKey | VWOBFIBEZOZEOV-UHFFFAOYSA-N |
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| XLogP | 7.29 |
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| TPSA | 53.46 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 594.84 |
| LogP ≤ 5 | 7.29 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[1-[1,1-bis[3-[3-(sulfanylmethyl)phenyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]phenyl]methanethiol?
The IUPAC name of [3-[1-[1,1-bis[3-[3-(sulfanylmethyl)phenyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]phenyl]methanethiol (CID 102578592) is [3-[1-[1,1-bis[3-[3-(sulfanylmethyl)phenyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]phenyl]methanethiol.
What is the SMILES notation for [3-[1-[1,1-bis[3-[3-(sulfanylmethyl)phenyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]phenyl]methanethiol?
The canonical SMILES for [3-[1-[1,1-bis[3-[3-(sulfanylmethyl)phenyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]phenyl]methanethiol is CC(n1ccc(-c2cccc(CS)c2)n1)(n1ccc(-c2cccc(CS)c2)n1)n1ccc(-c2cccc(CS)c2)n1.
What is the InChIKey of [3-[1-[1,1-bis[3-[3-(sulfanylmethyl)phenyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]phenyl]methanethiol?
The InChIKey is VWOBFIBEZOZEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6S3/c1-32(36-14-11-29(33-36)26-8-2-5-23(17-26)20-39,37-15-12-30(34-37)27-9-3-6-24(18-27)21-40)38-16-13-31(35-38)28-10-4-7-25(19-28)22-41/h2-19,39-41H,20-22H2,1H3.
What are the key properties of [3-[1-[1,1-bis[3-[3-(sulfanylmethyl)phenyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]phenyl]methanethiol?
[3-[1-[1,1-bis[3-[3-(sulfanylmethyl)phenyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]phenyl]methanethiol has a molecular weight of 594.84 g/mol, XLogP of 7.29, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[1,1-bis[3-[3-(sulfanylmethyl)phenyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]phenyl]methanethiol is sourced from PubChem (CID 102578592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).