(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylbutanoic acid

C12H16O3S — CID 67266710

IUPAC(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylbutanoic acid
SMILESCOc1ccccc1SC(C)[C@@H](C)C(=O)O
InChIInChI=1S/C12H16O3S/c1-8(12(13)14)9(2)16-11-7-5-4-6-10(11)15-3/h4-9H,1-3H3,(H,13,14)/t8-,9?/m1/s1
InChIKeyDXJBDZHZQQXPOD-VEDVMXKPSA-N
MW240.32 g/mol
LogP2.90
Rot. Bonds5

About (2S)-3-(2-methoxyphenyl)sulfanyl-2-methylbutanoic acid

(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylbutanoic acid (PubChem CID 67266710) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is (2S)-3-(2-methoxyphenyl)sulfanyl-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylbutanoic acid
PubChem CID67266710
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylbutanoic acid
SMILESCOc1ccccc1SC(C)[C@@H](C)C(=O)O
InChIInChI=1S/C12H16O3S/c1-8(12(13)14)9(2)16-11-7-5-4-6-10(11)15-3/h4-9H,1-3H3,(H,13,14)/t8-,9?/m1/s1
InChIKeyDXJBDZHZQQXPOD-VEDVMXKPSA-N
XLogP2.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxyphenyl)sulfanylpropanedioate
CID 19934779
3-(2-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid
CID 116953394
(2S)-N-tert-butyl-2-(2-methoxyphenyl)sulfanylpropanamide
CID 94214605
(2R)-2-bromo-2-(2-methoxyphenyl)acetic acid
CID 129386979
(2R)-N-cyclopropyl-2-(2-methoxyphenyl)sulfanylpropanamide
CID 94214634
1,3-bis[(2-methoxyphenyl)sulfanyl]urea
CID 123582415
2-(2-methoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-amine
CID 64626925
(2S)-N-cyclopentyl-2-(2-methoxyphenyl)sulfanylpropanamide
CID 94214627
2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid
CID 64704900
(2S)-N-(ethylcarbamoyl)-2-(2-methoxyphenyl)sulfanylpropanamide
CID 94214626
N-(4-aminophenyl)-2-(2-methoxyphenyl)sulfanylpropanamide
CID 61298346
N-(2-aminophenyl)-2-(2-methoxyphenyl)sulfanylpropanamide
CID 61298351

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-methoxyphenyl)sulfanyl-2-methylbutanoic acid?
The IUPAC name of (2S)-3-(2-methoxyphenyl)sulfanyl-2-methylbutanoic acid (CID 67266710) is (2S)-3-(2-methoxyphenyl)sulfanyl-2-methylbutanoic acid.
What is the SMILES notation for (2S)-3-(2-methoxyphenyl)sulfanyl-2-methylbutanoic acid?
The canonical SMILES for (2S)-3-(2-methoxyphenyl)sulfanyl-2-methylbutanoic acid is COc1ccccc1SC(C)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-3-(2-methoxyphenyl)sulfanyl-2-methylbutanoic acid?
The InChIKey is DXJBDZHZQQXPOD-VEDVMXKPSA-N. The full InChI is InChI=1S/C12H16O3S/c1-8(12(13)14)9(2)16-11-7-5-4-6-10(11)15-3/h4-9H,1-3H3,(H,13,14)/t8-,9?/m1/s1.
What are the key properties of (2S)-3-(2-methoxyphenyl)sulfanyl-2-methylbutanoic acid?
(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylbutanoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-methoxyphenyl)sulfanyl-2-methylbutanoic acid is sourced from PubChem (CID 67266710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).