(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid

C14H17NO4S — CID 97191408

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid
SMILESO=C(O)[C@H](c1ccc2c(c1)OCCO2)N1CCSCC1
InChIInChI=1S/C14H17NO4S/c16-14(17)13(15-3-7-20-8-4-15)10-1-2-11-12(9-10)19-6-5-18-11/h1-2,9,13H,3-8H2,(H,16,17)/t13-/m0/s1
InChIKeyWLNSDFWPPVNTKN-ZDUSSCGKSA-N
MW295.36 g/mol
LogP1.63
Rot. Bonds3

About (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid (PubChem CID 97191408) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid
PubChem CID97191408
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid
SMILESO=C(O)[C@H](c1ccc2c(c1)OCCO2)N1CCSCC1
InChIInChI=1S/C14H17NO4S/c16-14(17)13(15-3-7-20-8-4-15)10-1-2-11-12(9-10)19-6-5-18-11/h1-2,9,13H,3-8H2,(H,16,17)/t13-/m0/s1
InChIKeyWLNSDFWPPVNTKN-ZDUSSCGKSA-N
XLogP1.63
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid
CID 97208156
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 97188439
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid
CID 97201372
2-(3,4-dihydro-2H-chromen-6-yl)-2-pyrrolidin-1-ylacetic acid
CID 82485168
2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 4625672
(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 97190102
2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 72853099
2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid
CID 150604895
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65063975
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
2-(6-piperidin-1-yl-3-pyridinyl)-2-thiomorpholin-4-ylacetic acid
CID 72931809
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-morpholin-4-yl-2-phenylethanone;hydrochloride
CID 18530910

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid (CID 97191408) is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid is O=C(O)[C@H](c1ccc2c(c1)OCCO2)N1CCSCC1.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid?
The InChIKey is WLNSDFWPPVNTKN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17NO4S/c16-14(17)13(15-3-7-20-8-4-15)10-1-2-11-12(9-10)19-6-5-18-11/h1-2,9,13H,3-8H2,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid?
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid has a molecular weight of 295.36 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid is sourced from PubChem (CID 97191408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).