5-amino-9-cyclohexyl-5-(oxan-4-yl)nonane-1-thiol

C20H39NOS — CID 139316785

IUPAC5-amino-9-cyclohexyl-5-(oxan-4-yl)nonane-1-thiol
SMILESNC(CCCCS)(CCCCC1CCCCC1)C1CCOCC1
InChIInChI=1S/C20H39NOS/c21-20(14-6-7-17-23,19-11-15-22-16-12-19)13-5-4-10-18-8-2-1-3-9-18/h18-19,23H,1-17,21H2
InChIKeyXIZJYVWNLSXRHC-UHFFFAOYSA-N
MW341.61 g/mol
LogP5.35
Rot. Bonds10

About 5-amino-9-cyclohexyl-5-(oxan-4-yl)nonane-1-thiol

5-amino-9-cyclohexyl-5-(oxan-4-yl)nonane-1-thiol (PubChem CID 139316785) has the molecular formula C20H39NOS and a molecular weight of 341.61 g/mol. Its IUPAC name is 5-amino-9-cyclohexyl-5-(oxan-4-yl)nonane-1-thiol.

Molecular Properties

Compound Name5-amino-9-cyclohexyl-5-(oxan-4-yl)nonane-1-thiol
PubChem CID139316785
Molecular FormulaC20H39NOS
Molecular Weight341.61 g/mol
Exact Mass341.28
IUPAC Name5-amino-9-cyclohexyl-5-(oxan-4-yl)nonane-1-thiol
SMILESNC(CCCCS)(CCCCC1CCCCC1)C1CCOCC1
InChIInChI=1S/C20H39NOS/c21-20(14-6-7-17-23,19-11-15-22-16-12-19)13-5-4-10-18-8-2-1-3-9-18/h18-19,23H,1-17,21H2
InChIKeyXIZJYVWNLSXRHC-UHFFFAOYSA-N
XLogP5.35
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.61
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-9-cyclohexyl-5-(oxan-4-yl)nonane-1-thiol?
The IUPAC name of 5-amino-9-cyclohexyl-5-(oxan-4-yl)nonane-1-thiol (CID 139316785) is 5-amino-9-cyclohexyl-5-(oxan-4-yl)nonane-1-thiol.
What is the SMILES notation for 5-amino-9-cyclohexyl-5-(oxan-4-yl)nonane-1-thiol?
The canonical SMILES for 5-amino-9-cyclohexyl-5-(oxan-4-yl)nonane-1-thiol is NC(CCCCS)(CCCCC1CCCCC1)C1CCOCC1.
What is the InChIKey of 5-amino-9-cyclohexyl-5-(oxan-4-yl)nonane-1-thiol?
The InChIKey is XIZJYVWNLSXRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NOS/c21-20(14-6-7-17-23,19-11-15-22-16-12-19)13-5-4-10-18-8-2-1-3-9-18/h18-19,23H,1-17,21H2.
What are the key properties of 5-amino-9-cyclohexyl-5-(oxan-4-yl)nonane-1-thiol?
5-amino-9-cyclohexyl-5-(oxan-4-yl)nonane-1-thiol has a molecular weight of 341.61 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-9-cyclohexyl-5-(oxan-4-yl)nonane-1-thiol is sourced from PubChem (CID 139316785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).