2-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-methylbutanoic acid

C12H17NO3S — CID 105354196

IUPAC2-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCOc1ncccc1CSC(C(=O)O)C(C)C
InChIInChI=1S/C12H17NO3S/c1-8(2)10(12(14)15)17-7-9-5-4-6-13-11(9)16-3/h4-6,8,10H,7H2,1-3H3,(H,14,15)
InChIKeySSRHBMVJZWCUJS-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.43
Rot. Bonds6

About 2-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-methylbutanoic acid

2-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-methylbutanoic acid (PubChem CID 105354196) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
PubChem CID105354196
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCOc1ncccc1CSC(C(=O)O)C(C)C
InChIInChI=1S/C12H17NO3S/c1-8(2)10(12(14)15)17-7-9-5-4-6-13-11(9)16-3/h4-6,8,10H,7H2,1-3H3,(H,14,15)
InChIKeySSRHBMVJZWCUJS-UHFFFAOYSA-N
XLogP2.43
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methoxy-3-pyridinyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114898125
4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid
CID 80557146
(2R)-2-amino-N-[(2-methoxy-3-pyridinyl)methyl]-3-methylbutanamide
CID 79012949
(2S)-N-[(2-methoxy-3-pyridinyl)methyl]-3-methylbutan-2-amine
CID 93316993
N-[(2-methoxy-3-pyridinyl)methyl]-3-methylbutan-2-amine
CID 60860137
2-[2-[[(2-methoxy-3-pyridinyl)methylamino]methyl]phenyl]acetic acid
CID 115461656
2-[2-[(2-methoxy-3-pyridinyl)methoxy]phenyl]acetic acid
CID 80741526
N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-(methylamino)propanamide
CID 79196113
O-[2-(2-methoxy-3-pyridinyl)ethyl]hydroxylamine
CID 70307544
(2R)-2-butoxy-N-[(2-methoxy-3-pyridinyl)methyl]propanamide
CID 94795522
(2S)-2-butoxy-N-[(2-methoxy-3-pyridinyl)methyl]propanamide
CID 94795520
(2S)-1-[(2-methoxy-3-pyridinyl)methylamino]propan-2-ol
CID 106931879

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-methylbutanoic acid (CID 105354196) is 2-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-methylbutanoic acid is COc1ncccc1CSC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is SSRHBMVJZWCUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8(2)10(12(14)15)17-7-9-5-4-6-13-11(9)16-3/h4-6,8,10H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-methylbutanoic acid?
2-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 105354196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).