2-[4-(3-methoxypropylsulfonyl)thiomorpholin-3-yl]acetic acid

C10H19NO5S2 — CID 66445470

IUPAC2-[4-(3-methoxypropylsulfonyl)thiomorpholin-3-yl]acetic acid
SMILESCOCCCS(=O)(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C10H19NO5S2/c1-16-4-2-6-18(14,15)11-3-5-17-8-9(11)7-10(12)13/h9H,2-8H2,1H3,(H,12,13)
InChIKeyWPCRNIQIPHHYHH-UHFFFAOYSA-N
MW297.40 g/mol
LogP0.24
Rot. Bonds7

About 2-[4-(3-methoxypropylsulfonyl)thiomorpholin-3-yl]acetic acid

2-[4-(3-methoxypropylsulfonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66445470) has the molecular formula C10H19NO5S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[4-(3-methoxypropylsulfonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methoxypropylsulfonyl)thiomorpholin-3-yl]acetic acid
PubChem CID66445470
Molecular FormulaC10H19NO5S2
Molecular Weight297.40 g/mol
Exact Mass297.07
IUPAC Name2-[4-(3-methoxypropylsulfonyl)thiomorpholin-3-yl]acetic acid
SMILESCOCCCS(=O)(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C10H19NO5S2/c1-16-4-2-6-18(14,15)11-3-5-17-8-9(11)7-10(12)13/h9H,2-8H2,1H3,(H,12,13)
InChIKeyWPCRNIQIPHHYHH-UHFFFAOYSA-N
XLogP0.24
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxypropylsulfonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(3-methoxypropylsulfonyl)thiomorpholin-3-yl]acetic acid (CID 66445470) is 2-[4-(3-methoxypropylsulfonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-methoxypropylsulfonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3-methoxypropylsulfonyl)thiomorpholin-3-yl]acetic acid is COCCCS(=O)(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-(3-methoxypropylsulfonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is WPCRNIQIPHHYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S2/c1-16-4-2-6-18(14,15)11-3-5-17-8-9(11)7-10(12)13/h9H,2-8H2,1H3,(H,12,13).
What are the key properties of 2-[4-(3-methoxypropylsulfonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(3-methoxypropylsulfonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 297.40 g/mol, XLogP of 0.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxypropylsulfonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66445470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).