N-[(1,1-dioxothiolan-2-yl)methyl]pyrrolidin-3-amine

C9H18N2O2S — CID 81039653

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]pyrrolidin-3-amine
SMILESO=S1(=O)CCCC1CNC1CCNC1
InChIInChI=1S/C9H18N2O2S/c12-14(13)5-1-2-9(14)7-11-8-3-4-10-6-8/h8-11H,1-7H2
InChIKeyLVLIBXLDNSHZEW-UHFFFAOYSA-N
MW218.32 g/mol
LogP-0.48
Rot. Bonds3

About N-[(1,1-dioxothiolan-2-yl)methyl]pyrrolidin-3-amine

N-[(1,1-dioxothiolan-2-yl)methyl]pyrrolidin-3-amine (PubChem CID 81039653) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]pyrrolidin-3-amine
PubChem CID81039653
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]pyrrolidin-3-amine
SMILESO=S1(=O)CCCC1CNC1CCNC1
InChIInChI=1S/C9H18N2O2S/c12-14(13)5-1-2-9(14)7-11-8-3-4-10-6-8/h8-11H,1-7H2
InChIKeyLVLIBXLDNSHZEW-UHFFFAOYSA-N
XLogP-0.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,1-dioxothiolan-2-yl)methyl]-1,1-dioxothiolan-3-amine
CID 81039030
1-[(1,1-dioxothian-2-yl)methyl]-3-piperidin-3-ylurea
CID 117235073
N-[(1,1-dioxothiolan-2-yl)methyl]-3-propan-2-ylcyclobutan-1-amine
CID 103562120
N-[(1,1-dioxothiolan-2-yl)methyl]oxepan-4-amine
CID 81039147
N-(cyclopropylmethyl)pyrrolidin-3-amine
CID 53350336
N-[(1,1-dioxothiolan-2-yl)methyl]-2-pyrrolidin-2-ylcyclopentan-1-amine
CID 81039559
N-[(1,1-dioxothiolan-2-yl)methyl]-5,5-dimethylthian-3-amine
CID 81039272
2-[(2-methylpiperazin-1-yl)methyl]thiolane 1,1-dioxide
CID 81039917
N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81039627
2-(piperazin-1-ylmethyl)thiolane 1,1-dioxide
CID 81040405
3-(4-bromophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine
CID 81038703
3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine
CID 81039527

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]pyrrolidin-3-amine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]pyrrolidin-3-amine (CID 81039653) is N-[(1,1-dioxothiolan-2-yl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]pyrrolidin-3-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]pyrrolidin-3-amine is O=S1(=O)CCCC1CNC1CCNC1.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]pyrrolidin-3-amine?
The InChIKey is LVLIBXLDNSHZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c12-14(13)5-1-2-9(14)7-11-8-3-4-10-6-8/h8-11H,1-7H2.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]pyrrolidin-3-amine?
N-[(1,1-dioxothiolan-2-yl)methyl]pyrrolidin-3-amine has a molecular weight of 218.32 g/mol, XLogP of -0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 81039653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).