(3S)-3-pyridin-2-ylbutanoic acid;sulfane

C9H13NO2S — CID 167654157

IUPAC(3S)-3-pyridin-2-ylbutanoic acid;sulfane
SMILESC[C@@H](CC(=O)O)c1ccccn1.S
InChIInChI=1S/C9H11NO2.H2S/c1-7(6-9(11)12)8-4-2-3-5-10-8;/h2-5,7H,6H2,1H3,(H,11,12);1H2/t7-;/m0./s1
InChIKeyQZVYSSQVXAVFBY-FJXQXJEOSA-N
MW199.28 g/mol
LogP1.77
Rot. Bonds3

About (3S)-3-pyridin-2-ylbutanoic acid;sulfane

(3S)-3-pyridin-2-ylbutanoic acid;sulfane (PubChem CID 167654157) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is (3S)-3-pyridin-2-ylbutanoic acid;sulfane.

Molecular Properties

Compound Name(3S)-3-pyridin-2-ylbutanoic acid;sulfane
PubChem CID167654157
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name(3S)-3-pyridin-2-ylbutanoic acid;sulfane
SMILESC[C@@H](CC(=O)O)c1ccccn1.S
InChIInChI=1S/C9H11NO2.H2S/c1-7(6-9(11)12)8-4-2-3-5-10-8;/h2-5,7H,6H2,1H3,(H,11,12);1H2/t7-;/m0./s1
InChIKeyQZVYSSQVXAVFBY-FJXQXJEOSA-N
XLogP1.77
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-3-pyridin-2-ylpropanoic acid
CID 82366804
2-pyridin-2-ylbutanedioic acid
CID 67462885
3-[methyl(1-pyridin-2-ylethyl)amino]butanoic acid
CID 110838590
3,4-dihydroxy-4-pyridin-2-ylbutanoic acid
CID 171877086
3-pyrimidin-4-ylbutanoic acid
CID 82597054
4-methyl-5-phenyl-3-pyridin-2-ylpentanoic acid
CID 54055770
3-methyl-5-oxo-5-[[(1S)-1-pyridin-2-ylethyl]amino]pentanoic acid
CID 81399842
5,5-dimethyl-3-pyridin-2-ylhexanoic acid
CID 71168510
4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid
CID 82534716
4-oxo-4-(1-pyridin-2-ylethylamino)butanoic acid
CID 43529024
4-(diethylamino)-4-oxo-3-pyridin-2-ylbutanoic acid
CID 112516163
2-[methyl-[(1R)-1-pyridin-2-ylethyl]amino]acetic acid
CID 95935067

Frequently Asked Questions

What is the IUPAC name of (3S)-3-pyridin-2-ylbutanoic acid;sulfane?
The IUPAC name of (3S)-3-pyridin-2-ylbutanoic acid;sulfane (CID 167654157) is (3S)-3-pyridin-2-ylbutanoic acid;sulfane.
What is the SMILES notation for (3S)-3-pyridin-2-ylbutanoic acid;sulfane?
The canonical SMILES for (3S)-3-pyridin-2-ylbutanoic acid;sulfane is C[C@@H](CC(=O)O)c1ccccn1.S.
What is the InChIKey of (3S)-3-pyridin-2-ylbutanoic acid;sulfane?
The InChIKey is QZVYSSQVXAVFBY-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H11NO2.H2S/c1-7(6-9(11)12)8-4-2-3-5-10-8;/h2-5,7H,6H2,1H3,(H,11,12);1H2/t7-;/m0./s1.
What are the key properties of (3S)-3-pyridin-2-ylbutanoic acid;sulfane?
(3S)-3-pyridin-2-ylbutanoic acid;sulfane has a molecular weight of 199.28 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-pyridin-2-ylbutanoic acid;sulfane is sourced from PubChem (CID 167654157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).