methyl 2-[(1,1-dioxothian-3-yl)amino]hexanoate

C12H23NO4S — CID 103251392

IUPACmethyl 2-[(1,1-dioxothian-3-yl)amino]hexanoate
SMILESCCCCC(NC1CCCS(=O)(=O)C1)C(=O)OC
InChIInChI=1S/C12H23NO4S/c1-3-4-7-11(12(14)17-2)13-10-6-5-8-18(15,16)9-10/h10-11,13H,3-9H2,1-2H3
InChIKeyUHWKREHRRYXZAL-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.88
Rot. Bonds6

About methyl 2-[(1,1-dioxothian-3-yl)amino]hexanoate

methyl 2-[(1,1-dioxothian-3-yl)amino]hexanoate (PubChem CID 103251392) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is methyl 2-[(1,1-dioxothian-3-yl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[(1,1-dioxothian-3-yl)amino]hexanoate
PubChem CID103251392
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Namemethyl 2-[(1,1-dioxothian-3-yl)amino]hexanoate
SMILESCCCCC(NC1CCCS(=O)(=O)C1)C(=O)OC
InChIInChI=1S/C12H23NO4S/c1-3-4-7-11(12(14)17-2)13-10-6-5-8-18(15,16)9-10/h10-11,13H,3-9H2,1-2H3
InChIKeyUHWKREHRRYXZAL-UHFFFAOYSA-N
XLogP0.88
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1,1-dioxothian-3-yl)amino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(cyclopentylamino)nonanoate
CID 54894298
methyl 2-[(3-ethylcyclohexyl)amino]hexanoate
CID 103253767
N-heptan-2-yl-1,1-dioxothian-3-amine
CID 63911252
methyl 2-(oxan-4-ylamino)hexanoate
CID 103830638
methyl 2-(cyclopent-3-en-1-ylamino)hexanoate
CID 103868518
(2R)-2-amino-N-(1,1-dioxothian-3-yl)pentanamide
CID 103796806
butyl 2-[(1,1-dioxothian-3-yl)amino]acetate
CID 63923737
N-hexan-2-yl-1,1-dioxothiolan-3-amine
CID 43757079
ethyl 2-(cyclohexylamino)nonanoate
CID 63524115
(3R)-1,1-dioxo-N-propan-2-ylthian-3-amine
CID 176810874
methyl 2-(cycloheptylamino)-5-methylsulfanylpentanoate
CID 103089357
methyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate
CID 43839832

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,1-dioxothian-3-yl)amino]hexanoate?
The IUPAC name of methyl 2-[(1,1-dioxothian-3-yl)amino]hexanoate (CID 103251392) is methyl 2-[(1,1-dioxothian-3-yl)amino]hexanoate.
What is the SMILES notation for methyl 2-[(1,1-dioxothian-3-yl)amino]hexanoate?
The canonical SMILES for methyl 2-[(1,1-dioxothian-3-yl)amino]hexanoate is CCCCC(NC1CCCS(=O)(=O)C1)C(=O)OC.
What is the InChIKey of methyl 2-[(1,1-dioxothian-3-yl)amino]hexanoate?
The InChIKey is UHWKREHRRYXZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-3-4-7-11(12(14)17-2)13-10-6-5-8-18(15,16)9-10/h10-11,13H,3-9H2,1-2H3.
What are the key properties of methyl 2-[(1,1-dioxothian-3-yl)amino]hexanoate?
methyl 2-[(1,1-dioxothian-3-yl)amino]hexanoate has a molecular weight of 277.39 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,1-dioxothian-3-yl)amino]hexanoate is sourced from PubChem (CID 103251392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).