N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-3-methylbutan-1-amine

C11H23NO3S — CID 103033196

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-3-methylbutan-1-amine
SMILESCOC(C)(C)CCNCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H23NO3S/c1-11(2,15-3)5-6-12-8-10-4-7-16(13,14)9-10/h10,12H,4-9H2,1-3H3
InChIKeyXZYBGUVCTLBPRU-UHFFFAOYSA-N
MW249.38 g/mol
LogP0.83
Rot. Bonds6

About N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-3-methylbutan-1-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-3-methylbutan-1-amine (PubChem CID 103033196) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-3-methylbutan-1-amine
PubChem CID103033196
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-3-methylbutan-1-amine
SMILESCOC(C)(C)CCNCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H23NO3S/c1-11(2,15-3)5-6-12-8-10-4-7-16(13,14)9-10/h10,12H,4-9H2,1-3H3
InChIKeyXZYBGUVCTLBPRU-UHFFFAOYSA-N
XLogP0.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 50.83
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-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-3-methylbutan-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-3-methylbutan-1-amine (CID 103033196) is N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-3-methylbutan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-3-methylbutan-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-3-methylbutan-1-amine is COC(C)(C)CCNCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-3-methylbutan-1-amine?
The InChIKey is XZYBGUVCTLBPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-11(2,15-3)5-6-12-8-10-4-7-16(13,14)9-10/h10,12H,4-9H2,1-3H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-3-methylbutan-1-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-3-methylbutan-1-amine has a molecular weight of 249.38 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-3-methylbutan-1-amine is sourced from PubChem (CID 103033196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).