2-[4-(1-benzofuran-2-ylmethyl)thiomorpholin-3-yl]acetic acid

C15H17NO3S — CID 66443021

IUPAC2-[4-(1-benzofuran-2-ylmethyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1Cc1cc2ccccc2o1
InChIInChI=1S/C15H17NO3S/c17-15(18)8-12-10-20-6-5-16(12)9-13-7-11-3-1-2-4-14(11)19-13/h1-4,7,12H,5-6,8-10H2,(H,17,18)
InChIKeyHRYBQPXNBQQYLY-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.82
Rot. Bonds4

About 2-[4-(1-benzofuran-2-ylmethyl)thiomorpholin-3-yl]acetic acid

2-[4-(1-benzofuran-2-ylmethyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66443021) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-2-ylmethyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-benzofuran-2-ylmethyl)thiomorpholin-3-yl]acetic acid
PubChem CID66443021
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-[4-(1-benzofuran-2-ylmethyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1Cc1cc2ccccc2o1
InChIInChI=1S/C15H17NO3S/c17-15(18)8-12-10-20-6-5-16(12)9-13-7-11-3-1-2-4-14(11)19-13/h1-4,7,12H,5-6,8-10H2,(H,17,18)
InChIKeyHRYBQPXNBQQYLY-UHFFFAOYSA-N
XLogP2.82
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-2-ylmethyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(1-benzofuran-2-ylmethyl)thiomorpholin-3-yl]acetic acid (CID 66443021) is 2-[4-(1-benzofuran-2-ylmethyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-benzofuran-2-ylmethyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(1-benzofuran-2-ylmethyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1Cc1cc2ccccc2o1.
What is the InChIKey of 2-[4-(1-benzofuran-2-ylmethyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is HRYBQPXNBQQYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c17-15(18)8-12-10-20-6-5-16(12)9-13-7-11-3-1-2-4-14(11)19-13/h1-4,7,12H,5-6,8-10H2,(H,17,18).
What are the key properties of 2-[4-(1-benzofuran-2-ylmethyl)thiomorpholin-3-yl]acetic acid?
2-[4-(1-benzofuran-2-ylmethyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 291.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-2-ylmethyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).