4-(4-butylphenyl)sulfanyl-3-hydroxy-4-methylpentanamide

C16H25NO2S — CID 11842911

IUPAC4-(4-butylphenyl)sulfanyl-3-hydroxy-4-methylpentanamide
SMILESCCCCc1ccc(SC(C)(C)C(O)CC(N)=O)cc1
InChIInChI=1S/C16H25NO2S/c1-4-5-6-12-7-9-13(10-8-12)20-16(2,3)14(18)11-15(17)19/h7-10,14,18H,4-6,11H2,1-3H3,(H2,17,19)
InChIKeyKOCUDBOMFKRCEU-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.14
Rot. Bonds8

About 4-(4-butylphenyl)sulfanyl-3-hydroxy-4-methylpentanamide

4-(4-butylphenyl)sulfanyl-3-hydroxy-4-methylpentanamide (PubChem CID 11842911) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 4-(4-butylphenyl)sulfanyl-3-hydroxy-4-methylpentanamide.

Molecular Properties

Compound Name4-(4-butylphenyl)sulfanyl-3-hydroxy-4-methylpentanamide
PubChem CID11842911
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name4-(4-butylphenyl)sulfanyl-3-hydroxy-4-methylpentanamide
SMILESCCCCc1ccc(SC(C)(C)C(O)CC(N)=O)cc1
InChIInChI=1S/C16H25NO2S/c1-4-5-6-12-7-9-13(10-8-12)20-16(2,3)14(18)11-15(17)19/h7-10,14,18H,4-6,11H2,1-3H3,(H2,17,19)
InChIKeyKOCUDBOMFKRCEU-UHFFFAOYSA-N
XLogP3.14
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Hydroxy-4-methyl-4-phenylsulfanylpentanamide
CID 11843077
3-Hydroxy-4-methyl-4-(4-methylphenyl)sulfanylpentanamide
CID 11843224
3-Hydroxy-4-phenyl-2-phenylsulfanylbutanamide
CID 134917603
4-Hydroxy-4-(4-methylphenyl)sulfanylbutanamide
CID 68279673
(2S)-3-hydroxy-2,5-dimethyl-2-(2-phenyl-2-sulfanylethyl)sulfanylhexanamide
CID 145385619
(2R)-2-(1-hydroxy-2-methylpropyl)-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385631
(2R,3R)-2-amino-3-hydroxy-2-(4-propylphenyl)sulfonylbutanamide
CID 154238727
(2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanamide
CID 11064553
4-Hydroxy-5-methyl-5-phenylsulfanylhexanamide
CID 11161111
4-Hydroxy-4-methyl-3-(4-methylphenyl)sulfanylpentanamide
CID 11842913
3-(4-Butylphenyl)sulfanyl-4-hydroxy-4-methylpentanamide
CID 11843228
N-(5-amino-2-methyl-5-oxopentan-2-yl)-3-hydroxy-4-methyl-4-phenylsulfanylpentanamide
CID 11843230

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylphenyl)sulfanyl-3-hydroxy-4-methylpentanamide?
The IUPAC name of 4-(4-butylphenyl)sulfanyl-3-hydroxy-4-methylpentanamide (CID 11842911) is 4-(4-butylphenyl)sulfanyl-3-hydroxy-4-methylpentanamide.
What is the SMILES notation for 4-(4-butylphenyl)sulfanyl-3-hydroxy-4-methylpentanamide?
The canonical SMILES for 4-(4-butylphenyl)sulfanyl-3-hydroxy-4-methylpentanamide is CCCCc1ccc(SC(C)(C)C(O)CC(N)=O)cc1.
What is the InChIKey of 4-(4-butylphenyl)sulfanyl-3-hydroxy-4-methylpentanamide?
The InChIKey is KOCUDBOMFKRCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-4-5-6-12-7-9-13(10-8-12)20-16(2,3)14(18)11-15(17)19/h7-10,14,18H,4-6,11H2,1-3H3,(H2,17,19).
What are the key properties of 4-(4-butylphenyl)sulfanyl-3-hydroxy-4-methylpentanamide?
4-(4-butylphenyl)sulfanyl-3-hydroxy-4-methylpentanamide has a molecular weight of 295.45 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylphenyl)sulfanyl-3-hydroxy-4-methylpentanamide is sourced from PubChem (CID 11842911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).