About ethanethiol;[1-(ethyldisulfanyl)cyclobutyl]methanol;methane;[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methanol
ethanethiol;[1-(ethyldisulfanyl)cyclobutyl]methanol;methane;[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methanol (PubChem CID 160682505) has the molecular formula C21H40N2O4S5
and a molecular weight of 544.90 g/mol. Its IUPAC name is ethanethiol;[1-(ethyldisulfanyl)cyclobutyl]methanol;methane;[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methanol.
Molecular Properties
| Compound Name | ethanethiol;[1-(ethyldisulfanyl)cyclobutyl]methanol;methane;[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methanol |
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| PubChem CID | 160682505 |
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| Molecular Formula | C21H40N2O4S5 |
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| Molecular Weight | 544.90 g/mol |
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| Exact Mass | 544.16 |
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| IUPAC Name | ethanethiol;[1-(ethyldisulfanyl)cyclobutyl]methanol;methane;[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methanol |
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| SMILES | C.C.CCS.CCSSC1(CO)CCC1.O=[N+]([O-])c1ccc(SSC2(CO)CCC2)nc1 |
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| InChI | InChI=1S/C10H12N2O3S2.C7H14OS2.C2H6S.2CH4/c13-7-10(4-1-5-10)17-16-9-3-2-8(6-11-9)12(14)15;1-2-9-10-7(6-8)4-3-5-7;1-2-3;;/h2-3,6,13H,1,4-5,7H2;8H,2-6H2,1H3;3H,2H2,1H3;2*1H4 |
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| InChIKey | ROIHDNUIRPTPLI-UHFFFAOYSA-N |
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| XLogP | 7.16 |
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| TPSA | 96.49 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.90 |
| LogP ≤ 5 | 7.16 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethanethiol;[1-(ethyldisulfanyl)cyclobutyl]methanol;methane;[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methanol?
The IUPAC name of ethanethiol;[1-(ethyldisulfanyl)cyclobutyl]methanol;methane;[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methanol (CID 160682505) is ethanethiol;[1-(ethyldisulfanyl)cyclobutyl]methanol;methane;[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methanol.
What is the SMILES notation for ethanethiol;[1-(ethyldisulfanyl)cyclobutyl]methanol;methane;[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methanol?
The canonical SMILES for ethanethiol;[1-(ethyldisulfanyl)cyclobutyl]methanol;methane;[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methanol is C.C.CCS.CCSSC1(CO)CCC1.O=[N+]([O-])c1ccc(SSC2(CO)CCC2)nc1.
What is the InChIKey of ethanethiol;[1-(ethyldisulfanyl)cyclobutyl]methanol;methane;[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methanol?
The InChIKey is ROIHDNUIRPTPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S2.C7H14OS2.C2H6S.2CH4/c13-7-10(4-1-5-10)17-16-9-3-2-8(6-11-9)12(14)15;1-2-9-10-7(6-8)4-3-5-7;1-2-3;;/h2-3,6,13H,1,4-5,7H2;8H,2-6H2,1H3;3H,2H2,1H3;2*1H4.
What are the key properties of ethanethiol;[1-(ethyldisulfanyl)cyclobutyl]methanol;methane;[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methanol?
ethanethiol;[1-(ethyldisulfanyl)cyclobutyl]methanol;methane;[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methanol has a molecular weight of 544.90 g/mol, XLogP of 7.16, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethanethiol;[1-(ethyldisulfanyl)cyclobutyl]methanol;methane;[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methanol is sourced from PubChem (CID 160682505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).