1-[(2-thiomorpholin-4-ylethylamino)methyl]cycloheptan-1-ol

C14H28N2OS — CID 106325299

IUPAC1-[(2-thiomorpholin-4-ylethylamino)methyl]cycloheptan-1-ol
SMILESOC1(CNCCN2CCSCC2)CCCCCC1
InChIInChI=1S/C14H28N2OS/c17-14(5-3-1-2-4-6-14)13-15-7-8-16-9-11-18-12-10-16/h15,17H,1-13H2
InChIKeyOUMLLKHTFCRCAW-UHFFFAOYSA-N
MW272.46 g/mol
LogP1.71
Rot. Bonds5

About 1-[(2-thiomorpholin-4-ylethylamino)methyl]cycloheptan-1-ol

1-[(2-thiomorpholin-4-ylethylamino)methyl]cycloheptan-1-ol (PubChem CID 106325299) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is 1-[(2-thiomorpholin-4-ylethylamino)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[(2-thiomorpholin-4-ylethylamino)methyl]cycloheptan-1-ol
PubChem CID106325299
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC Name1-[(2-thiomorpholin-4-ylethylamino)methyl]cycloheptan-1-ol
SMILESOC1(CNCCN2CCSCC2)CCCCCC1
InChIInChI=1S/C14H28N2OS/c17-14(5-3-1-2-4-6-14)13-15-7-8-16-9-11-18-12-10-16/h15,17H,1-13H2
InChIKeyOUMLLKHTFCRCAW-UHFFFAOYSA-N
XLogP1.71
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-thiomorpholin-4-ylethylamino)methyl]cycloheptan-1-ol?
The IUPAC name of 1-[(2-thiomorpholin-4-ylethylamino)methyl]cycloheptan-1-ol (CID 106325299) is 1-[(2-thiomorpholin-4-ylethylamino)methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[(2-thiomorpholin-4-ylethylamino)methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[(2-thiomorpholin-4-ylethylamino)methyl]cycloheptan-1-ol is OC1(CNCCN2CCSCC2)CCCCCC1.
What is the InChIKey of 1-[(2-thiomorpholin-4-ylethylamino)methyl]cycloheptan-1-ol?
The InChIKey is OUMLLKHTFCRCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c17-14(5-3-1-2-4-6-14)13-15-7-8-16-9-11-18-12-10-16/h15,17H,1-13H2.
What are the key properties of 1-[(2-thiomorpholin-4-ylethylamino)methyl]cycloheptan-1-ol?
1-[(2-thiomorpholin-4-ylethylamino)methyl]cycloheptan-1-ol has a molecular weight of 272.46 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-thiomorpholin-4-ylethylamino)methyl]cycloheptan-1-ol is sourced from PubChem (CID 106325299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).