4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid

C19H28N2O5S2 — CID 89388599

IUPAC4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid
SMILESCc1nc(S(C)(=O)=O)ccc1OC1CCC(OC2CCN(C(=O)S)CC2)CC1
InChIInChI=1S/C19H28N2O5S2/c1-13-17(7-8-18(20-13)28(2,23)24)26-15-5-3-14(4-6-15)25-16-9-11-21(12-10-16)19(22)27/h7-8,14-16H,3-6,9-12H2,1-2H3,(H,22,27)
InChIKeyFLTWHMOEMBMWIJ-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.01
Rot. Bonds5

About 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid

4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid (PubChem CID 89388599) has the molecular formula C19H28N2O5S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid.

Molecular Properties

Compound Name4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid
PubChem CID89388599
Molecular FormulaC19H28N2O5S2
Molecular Weight428.58 g/mol
Exact Mass428.14
IUPAC Name4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid
SMILESCc1nc(S(C)(=O)=O)ccc1OC1CCC(OC2CCN(C(=O)S)CC2)CC1
InChIInChI=1S/C19H28N2O5S2/c1-13-17(7-8-18(20-13)28(2,23)24)26-15-5-3-14(4-6-15)25-16-9-11-21(12-10-16)19(22)27/h7-8,14-16H,3-6,9-12H2,1-2H3,(H,22,27)
InChIKeyFLTWHMOEMBMWIJ-UHFFFAOYSA-N
XLogP3.01
TPSA85.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid?
The IUPAC name of 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid (CID 89388599) is 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid.
What is the SMILES notation for 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid?
The canonical SMILES for 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid is Cc1nc(S(C)(=O)=O)ccc1OC1CCC(OC2CCN(C(=O)S)CC2)CC1.
What is the InChIKey of 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid?
The InChIKey is FLTWHMOEMBMWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S2/c1-13-17(7-8-18(20-13)28(2,23)24)26-15-5-3-14(4-6-15)25-16-9-11-21(12-10-16)19(22)27/h7-8,14-16H,3-6,9-12H2,1-2H3,(H,22,27).
What are the key properties of 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid?
4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid has a molecular weight of 428.58 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid is sourced from PubChem (CID 89388599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).