2-(3-methylsulfanylphenyl)-2-thiomorpholin-4-ylacetic acid

C13H17NO2S2 — CID 72938744

IUPAC2-(3-methylsulfanylphenyl)-2-thiomorpholin-4-ylacetic acid
SMILESCSc1cccc(C(C(=O)O)N2CCSCC2)c1
InChIInChI=1S/C13H17NO2S2/c1-17-11-4-2-3-10(9-11)12(13(15)16)14-5-7-18-8-6-14/h2-4,9,12H,5-8H2,1H3,(H,15,16)
InChIKeyVRJLZSJIILEBHI-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.58
Rot. Bonds4

About 2-(3-methylsulfanylphenyl)-2-thiomorpholin-4-ylacetic acid

2-(3-methylsulfanylphenyl)-2-thiomorpholin-4-ylacetic acid (PubChem CID 72938744) has the molecular formula C13H17NO2S2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 2-(3-methylsulfanylphenyl)-2-thiomorpholin-4-ylacetic acid.

Molecular Properties

Compound Name2-(3-methylsulfanylphenyl)-2-thiomorpholin-4-ylacetic acid
PubChem CID72938744
Molecular FormulaC13H17NO2S2
Molecular Weight283.42 g/mol
Exact Mass283.07
IUPAC Name2-(3-methylsulfanylphenyl)-2-thiomorpholin-4-ylacetic acid
SMILESCSc1cccc(C(C(=O)O)N2CCSCC2)c1
InChIInChI=1S/C13H17NO2S2/c1-17-11-4-2-3-10(9-11)12(13(15)16)14-5-7-18-8-6-14/h2-4,9,12H,5-8H2,1H3,(H,15,16)
InChIKeyVRJLZSJIILEBHI-UHFFFAOYSA-N
XLogP2.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid
CID 97191408
(2S)-1-(4-acetylpiperazin-1-yl)-2-phenyl-2-thiomorpholin-4-ylethanone
CID 95151755
(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)acetic acid
CID 97193811
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)acetic acid
CID 72870320
N-[(2R)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]-N'-(3-methylsulfanylphenyl)oxamide
CID 124760068
2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetic acid
CID 67505976
N-(4-anilinophenyl)-2-phenyl-2-thiomorpholin-4-ylacetamide
CID 60587255
N-(2-aminoethyl)-2-phenyl-2-thiomorpholin-4-ylacetamide
CID 119384567
N-[2-(ethylamino)ethyl]-2-phenyl-2-thiomorpholin-4-ylacetamide
CID 119508146
2-(4-methylpiperidin-1-yl)-2-phenylacetic acid chloride
CID 53350421
2-(azepan-1-yl)-2-(3-cyclopropylphenyl)acetic acid
CID 79980420
2-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid
CID 154746789

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylphenyl)-2-thiomorpholin-4-ylacetic acid?
The IUPAC name of 2-(3-methylsulfanylphenyl)-2-thiomorpholin-4-ylacetic acid (CID 72938744) is 2-(3-methylsulfanylphenyl)-2-thiomorpholin-4-ylacetic acid.
What is the SMILES notation for 2-(3-methylsulfanylphenyl)-2-thiomorpholin-4-ylacetic acid?
The canonical SMILES for 2-(3-methylsulfanylphenyl)-2-thiomorpholin-4-ylacetic acid is CSc1cccc(C(C(=O)O)N2CCSCC2)c1.
What is the InChIKey of 2-(3-methylsulfanylphenyl)-2-thiomorpholin-4-ylacetic acid?
The InChIKey is VRJLZSJIILEBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S2/c1-17-11-4-2-3-10(9-11)12(13(15)16)14-5-7-18-8-6-14/h2-4,9,12H,5-8H2,1H3,(H,15,16).
What are the key properties of 2-(3-methylsulfanylphenyl)-2-thiomorpholin-4-ylacetic acid?
2-(3-methylsulfanylphenyl)-2-thiomorpholin-4-ylacetic acid has a molecular weight of 283.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylphenyl)-2-thiomorpholin-4-ylacetic acid is sourced from PubChem (CID 72938744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).