N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide

C16H25NO2S — CID 71787593

IUPACN-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide
SMILESCC(C)(C)C(O)CCNC(=O)CCSc1ccccc1
InChIInChI=1S/C16H25NO2S/c1-16(2,3)14(18)9-11-17-15(19)10-12-20-13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3,(H,17,19)
InChIKeyFXMCQRJXJDLEMP-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.08
Rot. Bonds7

About N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide

N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide (PubChem CID 71787593) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide
PubChem CID71787593
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide
SMILESCC(C)(C)C(O)CCNC(=O)CCSc1ccccc1
InChIInChI=1S/C16H25NO2S/c1-16(2,3)14(18)9-11-17-15(19)10-12-20-13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3,(H,17,19)
InChIKeyFXMCQRJXJDLEMP-UHFFFAOYSA-N
XLogP3.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-bis(hydroxymethyl)-3-hydroxy-N-[2-(4-methylphenylthio)ethyl]propanamide
CID 2293901
2-((4-fluorophenyl)thio)-N-(3-hydroxy-4,4-dimethylpentyl)acetamide
CID 71787594
N-((1-(hydroxymethyl)cyclopropyl)methyl)-3-(phenylthio)propanamide
CID 49739142
N-(2-cyclopropyl-2-hydroxypropyl)-3-(phenylthio)propanamide
CID 52992759
N-(3-hydroxy-4,4-dimethylpentyl)-2-(thiophen-2-yl)acetamide
CID 71787573
2-(benzylthio)-N-(3-hydroxy-4,4-dimethylpentyl)acetamide
CID 71787591
N-[(S)-2-hydroxy-2-methyl-4-(methylthio)butyl]3-(phenylthio)propionamide
CID 95984351
N-[(S)-3-cyclopropyl-3-hydroxypropyl]3-(phenylthio)propionamide
CID 96349889
2-((4-fluorophenyl)thio)-N-((1-(hydroxymethyl)cyclopropyl)methyl)acetamide
CID 49739144
N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-thiophen-2-ylacetamide
CID 95984593
2,4-dihydroxy-3,3-dimethyl-N-(2-phenylsulfanylethyl)butanamide
CID 226007
Pantoylaminoathyl-phenylsulfid
CID 129627928

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide?
The IUPAC name of N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide (CID 71787593) is N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide?
The canonical SMILES for N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide is CC(C)(C)C(O)CCNC(=O)CCSc1ccccc1.
What is the InChIKey of N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide?
The InChIKey is FXMCQRJXJDLEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-16(2,3)14(18)9-11-17-15(19)10-12-20-13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3,(H,17,19).
What are the key properties of N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide?
N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide has a molecular weight of 295.45 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide is sourced from PubChem (CID 71787593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).