N-methyl-1-[3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolan-3-yl]methanamine

C13H27NO3S — CID 55106544

IUPACN-methyl-1-[3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolan-3-yl]methanamine
SMILESCNCC1(CCOCCC(C)C)CCS(=O)(=O)C1
InChIInChI=1S/C13H27NO3S/c1-12(2)4-7-17-8-5-13(10-14-3)6-9-18(15,16)11-13/h12,14H,4-11H2,1-3H3
InChIKeyLRLKXDNREOGKGN-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.46
Rot. Bonds8

About N-methyl-1-[3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolan-3-yl]methanamine

N-methyl-1-[3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolan-3-yl]methanamine (PubChem CID 55106544) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is N-methyl-1-[3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolan-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolan-3-yl]methanamine
PubChem CID55106544
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC NameN-methyl-1-[3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolan-3-yl]methanamine
SMILESCNCC1(CCOCCC(C)C)CCS(=O)(=O)C1
InChIInChI=1S/C13H27NO3S/c1-12(2)4-7-17-8-5-13(10-14-3)6-9-18(15,16)11-13/h12,14H,4-11H2,1-3H3
InChIKeyLRLKXDNREOGKGN-UHFFFAOYSA-N
XLogP1.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolan-3-yl]methanamine?
The IUPAC name of N-methyl-1-[3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolan-3-yl]methanamine (CID 55106544) is N-methyl-1-[3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolan-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolan-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolan-3-yl]methanamine is CNCC1(CCOCCC(C)C)CCS(=O)(=O)C1.
What is the InChIKey of N-methyl-1-[3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolan-3-yl]methanamine?
The InChIKey is LRLKXDNREOGKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-12(2)4-7-17-8-5-13(10-14-3)6-9-18(15,16)11-13/h12,14H,4-11H2,1-3H3.
What are the key properties of N-methyl-1-[3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolan-3-yl]methanamine?
N-methyl-1-[3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolan-3-yl]methanamine has a molecular weight of 277.43 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolan-3-yl]methanamine is sourced from PubChem (CID 55106544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).