3-methyl-4-phenylsulfanylbutanoic acid;3-(phenylsulfanylmethyl)pentanoic acid

C23H30O4S2 — CID 67849331

IUPAC3-methyl-4-phenylsulfanylbutanoic acid;3-(phenylsulfanylmethyl)pentanoic acid
SMILESCC(CSc1ccccc1)CC(=O)O.CCC(CSc1ccccc1)CC(=O)O
InChIInChI=1S/C12H16O2S.C11H14O2S/c1-2-10(8-12(13)14)9-15-11-6-4-3-5-7-11;1-9(7-11(12)13)8-14-10-5-3-2-4-6-10/h3-7,10H,2,8-9H2,1H3,(H,13,14);2-6,9H,7-8H2,1H3,(H,12,13)
InChIKeyYPROAMMHLSHKHX-UHFFFAOYSA-N
MW434.62 g/mol
LogP6.17
Rot. Bonds11

About 3-methyl-4-phenylsulfanylbutanoic acid;3-(phenylsulfanylmethyl)pentanoic acid

3-methyl-4-phenylsulfanylbutanoic acid;3-(phenylsulfanylmethyl)pentanoic acid (PubChem CID 67849331) has the molecular formula C23H30O4S2 and a molecular weight of 434.62 g/mol. Its IUPAC name is 3-methyl-4-phenylsulfanylbutanoic acid;3-(phenylsulfanylmethyl)pentanoic acid.

Molecular Properties

Compound Name3-methyl-4-phenylsulfanylbutanoic acid;3-(phenylsulfanylmethyl)pentanoic acid
PubChem CID67849331
Molecular FormulaC23H30O4S2
Molecular Weight434.62 g/mol
Exact Mass434.16
IUPAC Name3-methyl-4-phenylsulfanylbutanoic acid;3-(phenylsulfanylmethyl)pentanoic acid
SMILESCC(CSc1ccccc1)CC(=O)O.CCC(CSc1ccccc1)CC(=O)O
InChIInChI=1S/C12H16O2S.C11H14O2S/c1-2-10(8-12(13)14)9-15-11-6-4-3-5-7-11;1-9(7-11(12)13)8-14-10-5-3-2-4-6-10/h3-7,10H,2,8-9H2,1H3,(H,13,14);2-6,9H,7-8H2,1H3,(H,12,13)
InChIKeyYPROAMMHLSHKHX-UHFFFAOYSA-N
XLogP6.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-oxo-4-phenylsulfanylbutanamide
CID 142206414
(4S)-4-methyl-5-phenylsulfanylpentanoic acid
CID 154527066
tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate
CID 163971039
3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid
CID 62822273
3-benzylpentanoic acid
CID 57185920
4-(2-methylbutylsulfanyl)benzoic acid
CID 62105841
(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid
CID 66666559
3-methyl-1-phenylsulfanylpentan-2-ol
CID 79444974
(2-ethyl-3-methylbutyl)sulfanylbenzene
CID 10899831
1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone
CID 82925078
3-[ethyl(2-phenylsulfanylethyl)amino]butanoic acid
CID 79228922
3-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43240764

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenylsulfanylbutanoic acid;3-(phenylsulfanylmethyl)pentanoic acid?
The IUPAC name of 3-methyl-4-phenylsulfanylbutanoic acid;3-(phenylsulfanylmethyl)pentanoic acid (CID 67849331) is 3-methyl-4-phenylsulfanylbutanoic acid;3-(phenylsulfanylmethyl)pentanoic acid.
What is the SMILES notation for 3-methyl-4-phenylsulfanylbutanoic acid;3-(phenylsulfanylmethyl)pentanoic acid?
The canonical SMILES for 3-methyl-4-phenylsulfanylbutanoic acid;3-(phenylsulfanylmethyl)pentanoic acid is CC(CSc1ccccc1)CC(=O)O.CCC(CSc1ccccc1)CC(=O)O.
What is the InChIKey of 3-methyl-4-phenylsulfanylbutanoic acid;3-(phenylsulfanylmethyl)pentanoic acid?
The InChIKey is YPROAMMHLSHKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S.C11H14O2S/c1-2-10(8-12(13)14)9-15-11-6-4-3-5-7-11;1-9(7-11(12)13)8-14-10-5-3-2-4-6-10/h3-7,10H,2,8-9H2,1H3,(H,13,14);2-6,9H,7-8H2,1H3,(H,12,13).
What are the key properties of 3-methyl-4-phenylsulfanylbutanoic acid;3-(phenylsulfanylmethyl)pentanoic acid?
3-methyl-4-phenylsulfanylbutanoic acid;3-(phenylsulfanylmethyl)pentanoic acid has a molecular weight of 434.62 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenylsulfanylbutanoic acid;3-(phenylsulfanylmethyl)pentanoic acid is sourced from PubChem (CID 67849331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).