3-phenylpropyl 2-thiomorpholin-3-ylacetate

C15H21NO2S — CID 66443916

IUPAC3-phenylpropyl 2-thiomorpholin-3-ylacetate
SMILESO=C(CC1CSCCN1)OCCCc1ccccc1
InChIInChI=1S/C15H21NO2S/c17-15(11-14-12-19-10-8-16-14)18-9-4-7-13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2
InChIKeyURXPIAJRVHAEDN-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.26
Rot. Bonds6

About 3-phenylpropyl 2-thiomorpholin-3-ylacetate

3-phenylpropyl 2-thiomorpholin-3-ylacetate (PubChem CID 66443916) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-phenylpropyl 2-thiomorpholin-3-ylacetate.

Molecular Properties

Compound Name3-phenylpropyl 2-thiomorpholin-3-ylacetate
PubChem CID66443916
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name3-phenylpropyl 2-thiomorpholin-3-ylacetate
SMILESO=C(CC1CSCCN1)OCCCc1ccccc1
InChIInChI=1S/C15H21NO2S/c17-15(11-14-12-19-10-8-16-14)18-9-4-7-13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2
InChIKeyURXPIAJRVHAEDN-UHFFFAOYSA-N
XLogP2.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-phenyl-1-thiomorpholin-3-ylpentan-2-one
CID 116586489
N-[3-(2-phenylethoxy)propyl]-2-thiomorpholin-3-ylacetamide
CID 119937369
1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119940328
2-butoxyethyl 2-thiomorpholin-3-ylacetate
CID 66445089
2-[(2-methylpropan-2-yl)oxy]ethyl 2-thiomorpholin-3-ylacetate
CID 112588232
cyclopropylmethyl 2-thiomorpholin-3-ylacetate
CID 66445671
1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119940178
N-methyl-N-(2-phenoxyethyl)-2-thiomorpholin-3-ylacetamide
CID 66421054
1-(furan-2-yl)-2-thiomorpholin-3-ylethanone
CID 116586671
bis(3-phenylpropyl) hexanedioate
CID 59854363
3-phenylpropyl 2-(1-aminocyclobutyl)acetate
CID 79845366
N-(2,2-dimethyl-3-phenylpropyl)-2-thiomorpholin-3-ylacetamide
CID 119939505

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-thiomorpholin-3-ylacetate?
The IUPAC name of 3-phenylpropyl 2-thiomorpholin-3-ylacetate (CID 66443916) is 3-phenylpropyl 2-thiomorpholin-3-ylacetate.
What is the SMILES notation for 3-phenylpropyl 2-thiomorpholin-3-ylacetate?
The canonical SMILES for 3-phenylpropyl 2-thiomorpholin-3-ylacetate is O=C(CC1CSCCN1)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 2-thiomorpholin-3-ylacetate?
The InChIKey is URXPIAJRVHAEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c17-15(11-14-12-19-10-8-16-14)18-9-4-7-13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2.
What are the key properties of 3-phenylpropyl 2-thiomorpholin-3-ylacetate?
3-phenylpropyl 2-thiomorpholin-3-ylacetate has a molecular weight of 279.40 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-thiomorpholin-3-ylacetate is sourced from PubChem (CID 66443916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).