hexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate

C12H23NO4S — CID 61304492

IUPAChexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
SMILESCCCCCCOC(=O)CNC1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO4S/c1-2-3-4-5-7-17-12(14)9-13-11-6-8-18(15,16)10-11/h11,13H,2-10H2,1H3
InChIKeyAUXXYAWPCXRLBY-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.89
Rot. Bonds8

About hexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate

hexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate (PubChem CID 61304492) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is hexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate.

Molecular Properties

Compound Namehexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
PubChem CID61304492
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Namehexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
SMILESCCCCCCOC(=O)CNC1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO4S/c1-2-3-4-5-7-17-12(14)9-13-11-6-8-18(15,16)10-11/h11,13H,2-10H2,1H3
InChIKeyAUXXYAWPCXRLBY-UHFFFAOYSA-N
XLogP0.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[(1,1-dioxothian-3-yl)amino]acetate
CID 63923737
butyl 2-(cyclooctylamino)acetate
CID 54917785
dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate
CID 94854222
butyl 2-[(4-propylcyclohexyl)amino]acetate
CID 54962947
N-(1,1-dioxothiolan-3-yl)-2-(3-hexoxyphenoxy)acetamide
CID 4733336
thiophen-2-ylmethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
CID 54966659
O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 43828451
N-nonyl-1,1-dioxothian-3-amine
CID 63923728
CID 156540534
CID 156540534
2-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]acetamide
CID 106236546
methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate
CID 103231379
pentyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate
CID 80518817

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate?
The IUPAC name of hexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate (CID 61304492) is hexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate.
What is the SMILES notation for hexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate?
The canonical SMILES for hexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate is CCCCCCOC(=O)CNC1CCS(=O)(=O)C1.
What is the InChIKey of hexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate?
The InChIKey is AUXXYAWPCXRLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-2-3-4-5-7-17-12(14)9-13-11-6-8-18(15,16)10-11/h11,13H,2-10H2,1H3.
What are the key properties of hexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate?
hexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate has a molecular weight of 277.39 g/mol, XLogP of 0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate is sourced from PubChem (CID 61304492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).