2-[4-[(1R)-1-methoxyethyl]phenyl]sulfanylacetic acid

C11H14O3S — CID 124500545

IUPAC2-[4-[(1R)-1-methoxyethyl]phenyl]sulfanylacetic acid
SMILESCO[C@H](C)c1ccc(SCC(=O)O)cc1
InChIInChI=1S/C11H14O3S/c1-8(14-2)9-3-5-10(6-4-9)15-7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)/t8-/m1/s1
InChIKeyDTYOZVOTLZLRTI-MRVPVSSYSA-N
MW226.30 g/mol
LogP2.57
Rot. Bonds5

About 2-[4-[(1R)-1-methoxyethyl]phenyl]sulfanylacetic acid

2-[4-[(1R)-1-methoxyethyl]phenyl]sulfanylacetic acid (PubChem CID 124500545) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-[4-[(1R)-1-methoxyethyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[(1R)-1-methoxyethyl]phenyl]sulfanylacetic acid
PubChem CID124500545
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name2-[4-[(1R)-1-methoxyethyl]phenyl]sulfanylacetic acid
SMILESCO[C@H](C)c1ccc(SCC(=O)O)cc1
InChIInChI=1S/C11H14O3S/c1-8(14-2)9-3-5-10(6-4-9)15-7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)/t8-/m1/s1
InChIKeyDTYOZVOTLZLRTI-MRVPVSSYSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-1-methoxyethyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[(1R)-1-methoxyethyl]phenyl]sulfanylacetic acid (CID 124500545) is 2-[4-[(1R)-1-methoxyethyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[(1R)-1-methoxyethyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[(1R)-1-methoxyethyl]phenyl]sulfanylacetic acid is CO[C@H](C)c1ccc(SCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(1R)-1-methoxyethyl]phenyl]sulfanylacetic acid?
The InChIKey is DTYOZVOTLZLRTI-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-8(14-2)9-3-5-10(6-4-9)15-7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)/t8-/m1/s1.
What are the key properties of 2-[4-[(1R)-1-methoxyethyl]phenyl]sulfanylacetic acid?
2-[4-[(1R)-1-methoxyethyl]phenyl]sulfanylacetic acid has a molecular weight of 226.30 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R)-1-methoxyethyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 124500545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).