S-[4-(3,3-dimethylhexanoylamino)butyl] 4,4-dimethylpentanethioate

C19H37NO2S — CID 146647546

IUPACS-[4-(3,3-dimethylhexanoylamino)butyl] 4,4-dimethylpentanethioate
SMILESCCCC(C)(C)CC(=O)NCCCCSC(=O)CCC(C)(C)C
InChIInChI=1S/C19H37NO2S/c1-7-11-19(5,6)15-16(21)20-13-8-9-14-23-17(22)10-12-18(2,3)4/h7-15H2,1-6H3,(H,20,21)
InChIKeyZINCNCFJVBNQCP-UHFFFAOYSA-N
MW343.58 g/mol
LogP5.19
Rot. Bonds11

About S-[4-(3,3-dimethylhexanoylamino)butyl] 4,4-dimethylpentanethioate

S-[4-(3,3-dimethylhexanoylamino)butyl] 4,4-dimethylpentanethioate (PubChem CID 146647546) has the molecular formula C19H37NO2S and a molecular weight of 343.58 g/mol. Its IUPAC name is S-[4-(3,3-dimethylhexanoylamino)butyl] 4,4-dimethylpentanethioate.

Molecular Properties

Compound NameS-[4-(3,3-dimethylhexanoylamino)butyl] 4,4-dimethylpentanethioate
PubChem CID146647546
Molecular FormulaC19H37NO2S
Molecular Weight343.58 g/mol
Exact Mass343.25
IUPAC NameS-[4-(3,3-dimethylhexanoylamino)butyl] 4,4-dimethylpentanethioate
SMILESCCCC(C)(C)CC(=O)NCCCCSC(=O)CCC(C)(C)C
InChIInChI=1S/C19H37NO2S/c1-7-11-19(5,6)15-16(21)20-13-8-9-14-23-17(22)10-12-18(2,3)4/h7-15H2,1-6H3,(H,20,21)
InChIKeyZINCNCFJVBNQCP-UHFFFAOYSA-N
XLogP5.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(5,5-dimethylhexyl)-4,4-dimethylpentanamide
CID 59197749
3,3-dimethyl-N-tetradecylbutanamide
CID 156529855
N-decyl-7,7-dimethyloctanamide
CID 139961894
N-(5,5-dimethylhexyl)-6,6-dimethylheptanamide
CID 155613162
3,3,5,5-tetramethyl-N-(6-oxooctyl)hexanamide
CID 178052296
N-butyl-10,10-dimethylundecanamide
CID 19922141
N-(3,3-dimethylbutyl)butanamide
CID 115580246
6-[2-[6-(decylamino)-6-oxohexyl]sulfanylethylsulfanyl]-N-octylhexanamide
CID 71350823
N-dodecyl-4,4-dimethylhexanamide
CID 88894406
N-(3-ethyl-3-hydroxypentyl)-4,4-dimethylpentanamide
CID 130469220
3-amino-N-(5,5-dimethylhexyl)propanamide
CID 119318983
5-[2-[3-(3,3-dimethylbutylamino)propanoylamino]ethylsulfanyl]-3,3-dimethylpentanoic acid
CID 57211881

Frequently Asked Questions

What is the IUPAC name of S-[4-(3,3-dimethylhexanoylamino)butyl] 4,4-dimethylpentanethioate?
The IUPAC name of S-[4-(3,3-dimethylhexanoylamino)butyl] 4,4-dimethylpentanethioate (CID 146647546) is S-[4-(3,3-dimethylhexanoylamino)butyl] 4,4-dimethylpentanethioate.
What is the SMILES notation for S-[4-(3,3-dimethylhexanoylamino)butyl] 4,4-dimethylpentanethioate?
The canonical SMILES for S-[4-(3,3-dimethylhexanoylamino)butyl] 4,4-dimethylpentanethioate is CCCC(C)(C)CC(=O)NCCCCSC(=O)CCC(C)(C)C.
What is the InChIKey of S-[4-(3,3-dimethylhexanoylamino)butyl] 4,4-dimethylpentanethioate?
The InChIKey is ZINCNCFJVBNQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO2S/c1-7-11-19(5,6)15-16(21)20-13-8-9-14-23-17(22)10-12-18(2,3)4/h7-15H2,1-6H3,(H,20,21).
What are the key properties of S-[4-(3,3-dimethylhexanoylamino)butyl] 4,4-dimethylpentanethioate?
S-[4-(3,3-dimethylhexanoylamino)butyl] 4,4-dimethylpentanethioate has a molecular weight of 343.58 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(3,3-dimethylhexanoylamino)butyl] 4,4-dimethylpentanethioate is sourced from PubChem (CID 146647546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).