(4S)-4-methyl-5-phenylsulfanylpentanoic acid

C12H16O2S — CID 154527066

IUPAC(4S)-4-methyl-5-phenylsulfanylpentanoic acid
SMILESC[C@@H](CCC(=O)O)CSc1ccccc1
InChIInChI=1S/C12H16O2S/c1-10(7-8-12(13)14)9-15-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyTXYAVPHURPVPTE-JTQLQIEISA-N
MW224.33 g/mol
LogP3.28
Rot. Bonds6

About (4S)-4-methyl-5-phenylsulfanylpentanoic acid

(4S)-4-methyl-5-phenylsulfanylpentanoic acid (PubChem CID 154527066) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is (4S)-4-methyl-5-phenylsulfanylpentanoic acid.

Molecular Properties

Compound Name(4S)-4-methyl-5-phenylsulfanylpentanoic acid
PubChem CID154527066
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name(4S)-4-methyl-5-phenylsulfanylpentanoic acid
SMILESC[C@@H](CCC(=O)O)CSc1ccccc1
InChIInChI=1S/C12H16O2S/c1-10(7-8-12(13)14)9-15-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyTXYAVPHURPVPTE-JTQLQIEISA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-5-phenylsulfanylpentanoic acid
CID 86161671
3-methyl-N-oxo-4-phenylsulfanylbutanamide
CID 142206414
3-methyl-4-phenylsulfanylbutanoic acid;3-(phenylsulfanylmethyl)pentanoic acid
CID 67849331
(4S)-4-methyl-5-phenylpentanoic acid
CID 6995676
6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one
CID 10682258
tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate
CID 163971039
4-methyl-5-phenylselanylpentanoic acid
CID 23379011
(4S)-4-methyl-5-phenylselanylpentanoic acid
CID 59962587
2-hydroxy-3-phenylsulfanylpropanoic acid
CID 14591356
2-phenylsulfanyl-1-(4-propan-2-ylphenyl)ethanol
CID 60981441
dipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate
CID 23276005
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-5-phenylsulfanylpentanoic acid?
The IUPAC name of (4S)-4-methyl-5-phenylsulfanylpentanoic acid (CID 154527066) is (4S)-4-methyl-5-phenylsulfanylpentanoic acid.
What is the SMILES notation for (4S)-4-methyl-5-phenylsulfanylpentanoic acid?
The canonical SMILES for (4S)-4-methyl-5-phenylsulfanylpentanoic acid is C[C@@H](CCC(=O)O)CSc1ccccc1.
What is the InChIKey of (4S)-4-methyl-5-phenylsulfanylpentanoic acid?
The InChIKey is TXYAVPHURPVPTE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16O2S/c1-10(7-8-12(13)14)9-15-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (4S)-4-methyl-5-phenylsulfanylpentanoic acid?
(4S)-4-methyl-5-phenylsulfanylpentanoic acid has a molecular weight of 224.33 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-5-phenylsulfanylpentanoic acid is sourced from PubChem (CID 154527066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).