S-(morpholin-4-ylmethyl) 2-phenylethanethioate

C13H17NO2S — CID 24975270

IUPACS-(morpholin-4-ylmethyl) 2-phenylethanethioate
SMILESO=C(Cc1ccccc1)SCN1CCOCC1
InChIInChI=1S/C13H17NO2S/c15-13(10-12-4-2-1-3-5-12)17-11-14-6-8-16-9-7-14/h1-5H,6-11H2
InChIKeyMFNWXPDJPKYWGL-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.78
Rot. Bonds4

About S-(morpholin-4-ylmethyl) 2-phenylethanethioate

S-(morpholin-4-ylmethyl) 2-phenylethanethioate (PubChem CID 24975270) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is S-(morpholin-4-ylmethyl) 2-phenylethanethioate.

Molecular Properties

Compound NameS-(morpholin-4-ylmethyl) 2-phenylethanethioate
PubChem CID24975270
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameS-(morpholin-4-ylmethyl) 2-phenylethanethioate
SMILESO=C(Cc1ccccc1)SCN1CCOCC1
InChIInChI=1S/C13H17NO2S/c15-13(10-12-4-2-1-3-5-12)17-11-14-6-8-16-9-7-14/h1-5H,6-11H2
InChIKeyMFNWXPDJPKYWGL-UHFFFAOYSA-N
XLogP1.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-morpholin-4-ylethyl 2-phenylacetate
CID 797103
2-morpholin-4-ylethyl 2-phenylacetate;hydrate;hydrochloride
CID 23622530
2-morpholin-4-yl-N'-(3-phenylprop-1-en-2-yl)acetohydrazide
CID 3589338
(1-morpholin-4-yl-3-phenylpentan-3-yl) 2-phenylacetate
CID 24840310
7,16-bis[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 10418954
S-trityl 2-morpholin-4-ylethanethioate
CID 15780363
CID 131887032
CID 131887032
N-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]-2-phenylacetamide
CID 110286922
methane;4-(2-phenylethyl)morpholine
CID 143698819
1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 113073687
2-[13-(2-anilino-2-oxoethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-N-phenylacetamide
CID 649229
2-(benzylamino)-3-morpholin-4-ylpropanoic acid
CID 91254110

Frequently Asked Questions

What is the IUPAC name of S-(morpholin-4-ylmethyl) 2-phenylethanethioate?
The IUPAC name of S-(morpholin-4-ylmethyl) 2-phenylethanethioate (CID 24975270) is S-(morpholin-4-ylmethyl) 2-phenylethanethioate.
What is the SMILES notation for S-(morpholin-4-ylmethyl) 2-phenylethanethioate?
The canonical SMILES for S-(morpholin-4-ylmethyl) 2-phenylethanethioate is O=C(Cc1ccccc1)SCN1CCOCC1.
What is the InChIKey of S-(morpholin-4-ylmethyl) 2-phenylethanethioate?
The InChIKey is MFNWXPDJPKYWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-13(10-12-4-2-1-3-5-12)17-11-14-6-8-16-9-7-14/h1-5H,6-11H2.
What are the key properties of S-(morpholin-4-ylmethyl) 2-phenylethanethioate?
S-(morpholin-4-ylmethyl) 2-phenylethanethioate has a molecular weight of 251.35 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(morpholin-4-ylmethyl) 2-phenylethanethioate is sourced from PubChem (CID 24975270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).