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

C9H17NO4S2 — CID 81039030

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCC2CCCS2(=O)=O)C1
InChIInChI=1S/C9H17NO4S2/c11-15(12)5-3-8(7-15)10-6-9-2-1-4-16(9,13)14/h8-10H,1-7H2
InChIKeyIQBRLGNTMVULSV-UHFFFAOYSA-N
MW267.37 g/mol
LogP-0.66
Rot. Bonds3

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

N-[(1,1-dioxothiolan-2-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 81039030) has the molecular formula C9H17NO4S2 and a molecular weight of 267.37 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID81039030
Molecular FormulaC9H17NO4S2
Molecular Weight267.37 g/mol
Exact Mass267.06
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCC2CCCS2(=O)=O)C1
InChIInChI=1S/C9H17NO4S2/c11-15(12)5-3-8(7-15)10-6-9-2-1-4-16(9,13)14/h8-10H,1-7H2
InChIKeyIQBRLGNTMVULSV-UHFFFAOYSA-N
XLogP-0.66
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61057897
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]oxepan-4-amine
CID 81039147
N-[(1,1-dioxothiolan-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 81038601
1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine;hydrochloride
CID 2980201
1,1-dioxo-N-(thian-2-ylmethyl)thiolan-3-amine
CID 80599834
N-[(3-aminocyclopentyl)methyl]-1,1-dioxothiolan-3-amine
CID 105491866
1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine
CID 79353196
N-[(1,1-dioxothiolan-2-yl)methyl]-5,5-dimethylthian-3-amine
CID 81039272
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,1-dioxothiolan-3-amine
CID 62065947
N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81039627

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-1,1-dioxothiolan-3-amine (CID 81039030) is N-[(1,1-dioxothiolan-2-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCC2CCCS2(=O)=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is IQBRLGNTMVULSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S2/c11-15(12)5-3-8(7-15)10-6-9-2-1-4-16(9,13)14/h8-10H,1-7H2.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-1,1-dioxothiolan-3-amine?
N-[(1,1-dioxothiolan-2-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 267.37 g/mol, XLogP of -0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 81039030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).