3-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]benzoic acid

C15H21NO3S — CID 64535093

IUPAC3-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]benzoic acid
SMILESCC(C)N1CCOC(CSc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C15H21NO3S/c1-11(2)16-6-7-19-13(9-16)10-20-14-5-3-4-12(8-14)15(17)18/h3-5,8,11,13H,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyNLJPLNINTFALOJ-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.59
Rot. Bonds5

About 3-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]benzoic acid

3-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]benzoic acid (PubChem CID 64535093) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]benzoic acid
PubChem CID64535093
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]benzoic acid
SMILESCC(C)N1CCOC(CSc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C15H21NO3S/c1-11(2)16-6-7-19-13(9-16)10-20-14-5-3-4-12(8-14)15(17)18/h3-5,8,11,13H,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyNLJPLNINTFALOJ-UHFFFAOYSA-N
XLogP2.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid
CID 107673545
2-methyl-6-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]aniline
CID 79146733
3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid
CID 103132733
3-(2-methylpropylsulfanyl)benzoic acid
CID 22487103
4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid
CID 64533273
1-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrrole-3-carboxylic acid
CID 79104478
3-[(4-methylmorpholin-2-yl)methylsulfanyl]phenol
CID 104590668
4-fluoro-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid
CID 107014520
4-methyl-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid
CID 64533676
3-[(4-ethylmorpholin-2-yl)methylsulfanyl]benzaldehyde
CID 79182841
3-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoic acid
CID 71004253
2-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine
CID 64532760

Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 3-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]benzoic acid (CID 64535093) is 3-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 3-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 3-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]benzoic acid is CC(C)N1CCOC(CSc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]benzoic acid?
The InChIKey is NLJPLNINTFALOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11(2)16-6-7-19-13(9-16)10-20-14-5-3-4-12(8-14)15(17)18/h3-5,8,11,13H,6-7,9-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]benzoic acid?
3-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]benzoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 64535093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).