S-[3-[[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]amino]-3-oxopropyl] ethanethioate

C18H33NO5S — CID 166977674

IUPACS-[3-[[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]amino]-3-oxopropyl] ethanethioate
SMILESCC(=O)CCOC(C)(C)CCOC(C)(C)CNC(=O)CCSC(C)=O
InChIInChI=1S/C18H33NO5S/c1-14(20)7-10-23-17(3,4)9-11-24-18(5,6)13-19-16(22)8-12-25-15(2)21/h7-13H2,1-6H3,(H,19,22)
InChIKeyHSVOLDLYBBCXHT-UHFFFAOYSA-N
MW375.53 g/mol
LogP2.73
Rot. Bonds13

About S-[3-[[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]amino]-3-oxopropyl] ethanethioate

S-[3-[[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]amino]-3-oxopropyl] ethanethioate (PubChem CID 166977674) has the molecular formula C18H33NO5S and a molecular weight of 375.53 g/mol. Its IUPAC name is S-[3-[[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]amino]-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]amino]-3-oxopropyl] ethanethioate
PubChem CID166977674
Molecular FormulaC18H33NO5S
Molecular Weight375.53 g/mol
Exact Mass375.21
IUPAC NameS-[3-[[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]amino]-3-oxopropyl] ethanethioate
SMILESCC(=O)CCOC(C)(C)CCOC(C)(C)CNC(=O)CCSC(C)=O
InChIInChI=1S/C18H33NO5S/c1-14(20)7-10-23-17(3,4)9-11-24-18(5,6)13-19-16(22)8-12-25-15(2)21/h7-13H2,1-6H3,(H,19,22)
InChIKeyHSVOLDLYBBCXHT-UHFFFAOYSA-N
XLogP2.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[3-[[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]amino]-3-oxopropyl] ethanethioate with MolForge

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Related Compounds

ethane;3-hydroxy-N-[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]propanamide;2-(3-methylbutoxy)ethanol
CID 143506852
N-[2-methyl-2-(3-methylbutoxy)propyl]-3-[[3-[[2-methyl-2-(3-methylbutoxy)propyl]amino]-3-oxopropyl]disulfanyl]propanamide
CID 146510269
N-[2-[2-methyl-4-[2-methyl-4-(methylamino)butan-2-yl]oxybutan-2-yl]oxyethyl]-5-oxohexanamide
CID 144763173
N-[2-[3-(fluoromethoxy)-3-methylbutoxy]-2-methylpropyl]carbamoyl fluoride
CID 166716428
4-[2-(1-acetamido-2-methylpropan-2-yl)oxyethoxy]-N,4-dimethylpentanamide
CID 143599719
N-[2-(4-amino-3,3-dimethyl-4-oxobutoxy)-2-methylpropyl]-4-oxohept-5-ynamide
CID 154677980
2-[2-[[2-[3-(2-aminoethoxy)-3-methylbutoxy]-2-methylpropyl]amino]-2-oxoethoxy]acetic acid
CID 89044576
N-[2-(3,3-dimethyl-4-oxopentoxy)-2-methylpropyl]acetamide
CID 147135875
N-(2-ethoxy-2-methylpropyl)butanamide
CID 114944319
[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl acetate
CID 118407791
4-[3-methyl-3-[2-[2-methyl-4-(methylamino)butan-2-yl]oxyethoxy]butoxy]butan-2-one
CID 88565171
5-methyl-5-[3-methyl-3-[2-(propylamino)ethoxy]butoxy]hexan-2-one
CID 172602784

Frequently Asked Questions

What is the IUPAC name of S-[3-[[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]amino]-3-oxopropyl] ethanethioate?
The IUPAC name of S-[3-[[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]amino]-3-oxopropyl] ethanethioate (CID 166977674) is S-[3-[[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]amino]-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[3-[[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]amino]-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[3-[[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]amino]-3-oxopropyl] ethanethioate is CC(=O)CCOC(C)(C)CCOC(C)(C)CNC(=O)CCSC(C)=O.
What is the InChIKey of S-[3-[[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]amino]-3-oxopropyl] ethanethioate?
The InChIKey is HSVOLDLYBBCXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO5S/c1-14(20)7-10-23-17(3,4)9-11-24-18(5,6)13-19-16(22)8-12-25-15(2)21/h7-13H2,1-6H3,(H,19,22).
What are the key properties of S-[3-[[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]amino]-3-oxopropyl] ethanethioate?
S-[3-[[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]amino]-3-oxopropyl] ethanethioate has a molecular weight of 375.53 g/mol, XLogP of 2.73, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]amino]-3-oxopropyl] ethanethioate is sourced from PubChem (CID 166977674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).