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

C9H19NO4S2 — CID 81039564

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-1-methylsulfonylpropan-2-amine
SMILESCC(CS(C)(=O)=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C9H19NO4S2/c1-8(7-15(2,11)12)10-6-9-4-3-5-16(9,13)14/h8-10H,3-7H2,1-2H3
InChIKeyVOBFWZXCJBLMPN-UHFFFAOYSA-N
MW269.39 g/mol
LogP-0.41
Rot. Bonds5

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

N-[(1,1-dioxothiolan-2-yl)methyl]-1-methylsulfonylpropan-2-amine (PubChem CID 81039564) has the molecular formula C9H19NO4S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-1-methylsulfonylpropan-2-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-1-methylsulfonylpropan-2-amine
PubChem CID81039564
Molecular FormulaC9H19NO4S2
Molecular Weight269.39 g/mol
Exact Mass269.08
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-1-methylsulfonylpropan-2-amine
SMILESCC(CS(C)(=O)=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C9H19NO4S2/c1-8(7-15(2,11)12)10-6-9-4-3-5-16(9,13)14/h8-10H,3-7H2,1-2H3
InChIKeyVOBFWZXCJBLMPN-UHFFFAOYSA-N
XLogP-0.41
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(2-methylphenyl)propan-2-amine
CID 97103634
N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]propanamide
CID 81040006
N-[(4-methylcyclohexyl)methyl]-1-methylsulfonylpropan-2-amine
CID 64629762
1-methylsulfonyl-N-(oxan-2-ylmethyl)propan-2-amine
CID 64630980
N-[(1,1-dioxothiolan-2-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 81038798
N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81039627
4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol
CID 81038413
N-[(1,1-dioxothiolan-2-yl)methyl]-3-propan-2-ylcyclobutan-1-amine
CID 103562120
1-(4-tert-butylphenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81043492
N-[(1,1-dioxothiolan-2-yl)methyl]-1-thiophen-3-ylethanamine
CID 81038590
1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81043346
(1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-(5-ethylfuran-2-yl)ethanamine
CID 97103611

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-1-methylsulfonylpropan-2-amine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-1-methylsulfonylpropan-2-amine (CID 81039564) is N-[(1,1-dioxothiolan-2-yl)methyl]-1-methylsulfonylpropan-2-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-1-methylsulfonylpropan-2-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-1-methylsulfonylpropan-2-amine is CC(CS(C)(=O)=O)NCC1CCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-1-methylsulfonylpropan-2-amine?
The InChIKey is VOBFWZXCJBLMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S2/c1-8(7-15(2,11)12)10-6-9-4-3-5-16(9,13)14/h8-10H,3-7H2,1-2H3.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-1-methylsulfonylpropan-2-amine?
N-[(1,1-dioxothiolan-2-yl)methyl]-1-methylsulfonylpropan-2-amine has a molecular weight of 269.39 g/mol, XLogP of -0.41, 5 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-methylsulfonylpropan-2-amine is sourced from PubChem (CID 81039564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).