2-(4-tert-butylcyclohexyl)acetic acid;1-hydroxypyridine-2-thione

C17H27NO3S — CID 175002355

IUPAC2-(4-tert-butylcyclohexyl)acetic acid;1-hydroxypyridine-2-thione
SMILESCC(C)(C)C1CCC(CC(=O)O)CC1.On1ccccc1=S
InChIInChI=1S/C12H22O2.C5H5NOS/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14;7-6-4-2-1-3-5(6)8/h9-10H,4-8H2,1-3H3,(H,13,14);1-4,7H
InChIKeyULYVENGYTJJZIL-UHFFFAOYSA-N
MW325.47 g/mol
LogP4.77
Rot. Bonds2

About 2-(4-tert-butylcyclohexyl)acetic acid;1-hydroxypyridine-2-thione

2-(4-tert-butylcyclohexyl)acetic acid;1-hydroxypyridine-2-thione (PubChem CID 175002355) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexyl)acetic acid;1-hydroxypyridine-2-thione.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexyl)acetic acid;1-hydroxypyridine-2-thione
PubChem CID175002355
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Name2-(4-tert-butylcyclohexyl)acetic acid;1-hydroxypyridine-2-thione
SMILESCC(C)(C)C1CCC(CC(=O)O)CC1.On1ccccc1=S
InChIInChI=1S/C12H22O2.C5H5NOS/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14;7-6-4-2-1-3-5(6)8/h9-10H,4-8H2,1-3H3,(H,13,14);1-4,7H
InChIKeyULYVENGYTJJZIL-UHFFFAOYSA-N
XLogP4.77
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylcyclohexyl)acetic acid;1-hydroxypyridine-2-thione?
The IUPAC name of 2-(4-tert-butylcyclohexyl)acetic acid;1-hydroxypyridine-2-thione (CID 175002355) is 2-(4-tert-butylcyclohexyl)acetic acid;1-hydroxypyridine-2-thione.
What is the SMILES notation for 2-(4-tert-butylcyclohexyl)acetic acid;1-hydroxypyridine-2-thione?
The canonical SMILES for 2-(4-tert-butylcyclohexyl)acetic acid;1-hydroxypyridine-2-thione is CC(C)(C)C1CCC(CC(=O)O)CC1.On1ccccc1=S.
What is the InChIKey of 2-(4-tert-butylcyclohexyl)acetic acid;1-hydroxypyridine-2-thione?
The InChIKey is ULYVENGYTJJZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C5H5NOS/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14;7-6-4-2-1-3-5(6)8/h9-10H,4-8H2,1-3H3,(H,13,14);1-4,7H.
What are the key properties of 2-(4-tert-butylcyclohexyl)acetic acid;1-hydroxypyridine-2-thione?
2-(4-tert-butylcyclohexyl)acetic acid;1-hydroxypyridine-2-thione has a molecular weight of 325.47 g/mol, XLogP of 4.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexyl)acetic acid;1-hydroxypyridine-2-thione is sourced from PubChem (CID 175002355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).