2-[(4-methylmorpholin-2-yl)methylsulfanyl]benzoic acid

C13H17NO3S — CID 79165122

IUPAC2-[(4-methylmorpholin-2-yl)methylsulfanyl]benzoic acid
SMILESCN1CCOC(CSc2ccccc2C(=O)O)C1
InChIInChI=1S/C13H17NO3S/c1-14-6-7-17-10(8-14)9-18-12-5-3-2-4-11(12)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)
InChIKeyLQABFQSFCWGFNT-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.81
Rot. Bonds4

About 2-[(4-methylmorpholin-2-yl)methylsulfanyl]benzoic acid

2-[(4-methylmorpholin-2-yl)methylsulfanyl]benzoic acid (PubChem CID 79165122) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[(4-methylmorpholin-2-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-methylmorpholin-2-yl)methylsulfanyl]benzoic acid
PubChem CID79165122
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-[(4-methylmorpholin-2-yl)methylsulfanyl]benzoic acid
SMILESCN1CCOC(CSc2ccccc2C(=O)O)C1
InChIInChI=1S/C13H17NO3S/c1-14-6-7-17-10(8-14)9-18-12-5-3-2-4-11(12)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)
InChIKeyLQABFQSFCWGFNT-UHFFFAOYSA-N
XLogP1.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methylmorpholin-2-yl)methyl]-3,3-diphenylpropanamide
CID 49094292
4-[(4-methylmorpholin-2-yl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554802
3-[(4-methylmorpholin-2-yl)methylsulfanyl]phenol
CID 104590668
N-[(4-methylmorpholin-2-yl)methyl]-2-phenylacetamide
CID 110710224
1-[4-[(4-methylmorpholin-2-yl)methylsulfanyl]phenyl]ethanamine
CID 79183022
2-chloro-4-[(4-methylmorpholin-2-yl)methylsulfonyl]benzoic acid
CID 107090402
3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]benzoic acid
CID 79171337
(2S)-2-amino-3-[(4-methylmorpholin-2-yl)methylsulfanyl]propanoic acid
CID 107773505
(2R)-2-[[(2R)-4-methylmorpholin-2-yl]methylamino]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 98758976
(2R)-N-(cyclopropylmethyl)-2-hydroxy-N-[(4-methylmorpholin-2-yl)methyl]-2-phenylacetamide
CID 128970007
2-fluoro-N-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzamide
CID 110710492
[4-[(4-methylmorpholin-2-yl)methylsulfanyl]phenyl]methanamine
CID 113384740

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylmorpholin-2-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(4-methylmorpholin-2-yl)methylsulfanyl]benzoic acid (CID 79165122) is 2-[(4-methylmorpholin-2-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(4-methylmorpholin-2-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(4-methylmorpholin-2-yl)methylsulfanyl]benzoic acid is CN1CCOC(CSc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[(4-methylmorpholin-2-yl)methylsulfanyl]benzoic acid?
The InChIKey is LQABFQSFCWGFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-14-6-7-17-10(8-14)9-18-12-5-3-2-4-11(12)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16).
What are the key properties of 2-[(4-methylmorpholin-2-yl)methylsulfanyl]benzoic acid?
2-[(4-methylmorpholin-2-yl)methylsulfanyl]benzoic acid has a molecular weight of 267.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylmorpholin-2-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 79165122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).