N-[(1,1-dioxothiolan-2-yl)methyl]oxepan-4-amine

C11H21NO3S — CID 81039147

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]oxepan-4-amine
SMILESO=S1(=O)CCCC1CNC1CCCOCC1
InChIInChI=1S/C11H21NO3S/c13-16(14)8-2-4-11(16)9-12-10-3-1-6-15-7-5-10/h10-12H,1-9H2
InChIKeyBFGKEUIIPLHVSA-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.72
Rot. Bonds3

About N-[(1,1-dioxothiolan-2-yl)methyl]oxepan-4-amine

N-[(1,1-dioxothiolan-2-yl)methyl]oxepan-4-amine (PubChem CID 81039147) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]oxepan-4-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]oxepan-4-amine
PubChem CID81039147
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]oxepan-4-amine
SMILESO=S1(=O)CCCC1CNC1CCCOCC1
InChIInChI=1S/C11H21NO3S/c13-16(14)8-2-4-11(16)9-12-10-3-1-6-15-7-5-10/h10-12H,1-9H2
InChIKeyBFGKEUIIPLHVSA-UHFFFAOYSA-N
XLogP0.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,1-dioxothiolan-2-yl)methyl]-1,1-dioxothiolan-3-amine
CID 81039030
N-(1,4-dioxan-2-ylmethyl)oxepan-4-amine
CID 65081559
N-[(1,1-dioxothiolan-2-yl)methyl]pyrrolidin-3-amine
CID 81039653
N-[(1,1-dioxothiolan-2-yl)methyl]-3-propan-2-ylcyclobutan-1-amine
CID 103562120
N-[(1,1-dioxothiolan-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 81038601
N-[(1,1-dioxothiolan-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 81039121
N-(1,1-dioxothiolan-3-yl)oxepan-4-amine
CID 65076764
N-[(1,1-dioxothiolan-2-yl)methyl]-5,5-dimethylthian-3-amine
CID 81039272
N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81039627
3-(4-bromophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine
CID 81038703
N-(oxan-4-ylmethyl)cyclohexanamine
CID 61269562
N-(oxan-4-ylmethyl)cycloheptanamine
CID 61269563

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]oxepan-4-amine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]oxepan-4-amine (CID 81039147) is N-[(1,1-dioxothiolan-2-yl)methyl]oxepan-4-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]oxepan-4-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]oxepan-4-amine is O=S1(=O)CCCC1CNC1CCCOCC1.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]oxepan-4-amine?
The InChIKey is BFGKEUIIPLHVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c13-16(14)8-2-4-11(16)9-12-10-3-1-6-15-7-5-10/h10-12H,1-9H2.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]oxepan-4-amine?
N-[(1,1-dioxothiolan-2-yl)methyl]oxepan-4-amine has a molecular weight of 247.36 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]oxepan-4-amine is sourced from PubChem (CID 81039147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).