1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-(2-methylpropylamino)propan-2-ol

C12H26N2O3S — CID 115474959

IUPAC1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-(2-methylpropylamino)propan-2-ol
SMILESCC(C)CNCC(O)CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H26N2O3S/c1-10(2)6-13-7-12(15)8-14(3)11-4-5-18(16,17)9-11/h10-13,15H,4-9H2,1-3H3
InChIKeyWANPWRIXQONVPF-UHFFFAOYSA-N
MW278.42 g/mol
LogP-0.29
Rot. Bonds7

About 1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-(2-methylpropylamino)propan-2-ol

1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-(2-methylpropylamino)propan-2-ol (PubChem CID 115474959) has the molecular formula C12H26N2O3S and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-(2-methylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-(2-methylpropylamino)propan-2-ol
PubChem CID115474959
Molecular FormulaC12H26N2O3S
Molecular Weight278.42 g/mol
Exact Mass278.17
IUPAC Name1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-(2-methylpropylamino)propan-2-ol
SMILESCC(C)CNCC(O)CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H26N2O3S/c1-10(2)6-13-7-12(15)8-14(3)11-4-5-18(16,17)9-11/h10-13,15H,4-9H2,1-3H3
InChIKeyWANPWRIXQONVPF-UHFFFAOYSA-N
XLogP-0.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-(2-methylpropylamino)propan-2-ol with MolForge

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Related Compounds

3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid
CID 43648891
N-(1,1-dioxothiolan-3-yl)-2-ethyl-N,2-dimethyl-N'-(2-methylpropyl)propane-1,3-diamine
CID 62256517
1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-piperazin-1-ylpropan-2-ol
CID 65448679
1-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-(methylamino)propan-2-ol
CID 112501231
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-1-phenylpropan-1-ol
CID 62617631
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbutanamide
CID 3450541
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol
CID 82216532
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-[(2-methylpropylamino)methyl]pyridazin-3-amine
CID 62282275
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol
CID 43648580
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-[(2-fluorophenyl)methoxy]propan-2-ol
CID 129420010

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-(2-methylpropylamino)propan-2-ol?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-(2-methylpropylamino)propan-2-ol (CID 115474959) is 1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-(2-methylpropylamino)propan-2-ol.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-(2-methylpropylamino)propan-2-ol?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-(2-methylpropylamino)propan-2-ol is CC(C)CNCC(O)CN(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-(2-methylpropylamino)propan-2-ol?
The InChIKey is WANPWRIXQONVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3S/c1-10(2)6-13-7-12(15)8-14(3)11-4-5-18(16,17)9-11/h10-13,15H,4-9H2,1-3H3.
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-(2-methylpropylamino)propan-2-ol?
1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-(2-methylpropylamino)propan-2-ol has a molecular weight of 278.42 g/mol, XLogP of -0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-(2-methylpropylamino)propan-2-ol is sourced from PubChem (CID 115474959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).