2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid

C15H21NO2S — CID 103257966

IUPAC2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNCC2CCCCS2)cc1
InChIInChI=1S/C15H21NO2S/c17-15(18)9-12-4-6-13(7-5-12)10-16-11-14-3-1-2-8-19-14/h4-7,14,16H,1-3,8-11H2,(H,17,18)
InChIKeyNCGBXLHYWPVETE-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.69
Rot. Bonds6

About 2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid

2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid (PubChem CID 103257966) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid
PubChem CID103257966
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNCC2CCCCS2)cc1
InChIInChI=1S/C15H21NO2S/c17-15(18)9-12-4-6-13(7-5-12)10-16-11-14-3-1-2-8-19-14/h4-7,14,16H,1-3,8-11H2,(H,17,18)
InChIKeyNCGBXLHYWPVETE-UHFFFAOYSA-N
XLogP2.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600045
N-[(4-cyclopropylphenyl)methyl]-1-(thiolan-2-yl)methanamine
CID 80584022
N-[(4-ethoxyphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80599864
2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol
CID 80599861
N-(naphthalen-1-ylmethyl)-1-(thian-2-yl)methanamine
CID 80594885
methyl 2-[(thian-2-ylmethylamino)methyl]benzoate
CID 80599965
N-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80601357
N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80594881
N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600662
5-(thian-2-ylmethylamino)pentanoic acid
CID 103257954
3-[(thian-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103257947
N-[2-[(thian-2-ylmethylamino)methyl]thiophen-3-yl]acetamide
CID 80595252

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid (CID 103257966) is 2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CNCC2CCCCS2)cc1.
What is the InChIKey of 2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid?
The InChIKey is NCGBXLHYWPVETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c17-15(18)9-12-4-6-13(7-5-12)10-16-11-14-3-1-2-8-19-14/h4-7,14,16H,1-3,8-11H2,(H,17,18).
What are the key properties of 2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid?
2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid has a molecular weight of 279.41 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 103257966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).