2-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-methylpentane-1,2-diamine

C12H26N2O2S — CID 83054646

IUPAC2-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-methylpentane-1,2-diamine
SMILESCCCC(CNCC)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H26N2O2S/c1-4-6-11(9-13-5-2)14(3)12-7-8-17(15,16)10-12/h11-13H,4-10H2,1-3H3
InChIKeyBONDATZBVVEGRI-UHFFFAOYSA-N
MW262.42 g/mol
LogP0.88
Rot. Bonds7

About 2-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-methylpentane-1,2-diamine

2-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-methylpentane-1,2-diamine (PubChem CID 83054646) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 2-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-methylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-methylpentane-1,2-diamine
PubChem CID83054646
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Name2-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-methylpentane-1,2-diamine
SMILESCCCC(CNCC)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H26N2O2S/c1-4-6-11(9-13-5-2)14(3)12-7-8-17(15,16)10-12/h11-13H,4-10H2,1-3H3
InChIKeyBONDATZBVVEGRI-UHFFFAOYSA-N
XLogP0.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-1-N-prop-2-ynylpropane-1,2-diamine
CID 62568820
2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 20985922
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]pentanoic acid
CID 61203915
3-[(1,1-dioxothiolan-3-yl)-methylamino]butanehydrazide
CID 63574276
3-N-(1,1-dioxothiolan-3-yl)-3-N,2-dimethylbutane-1,3-diamine
CID 79408822
1-N,2-N,2-N-triethylpentane-1,2-diamine
CID 83043312
N-(1,1-dioxothiolan-3-yl)-N-methylnitrous amide
CID 25810
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]-formylamino]ethyl]formamide
CID 99976773
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide
CID 76883640
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide
CID 76915656
2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine
CID 55083755
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-methylpentane-1,2-diamine?
The IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-methylpentane-1,2-diamine (CID 83054646) is 2-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-methylpentane-1,2-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-methylpentane-1,2-diamine?
The canonical SMILES for 2-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-methylpentane-1,2-diamine is CCCC(CNCC)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-methylpentane-1,2-diamine?
The InChIKey is BONDATZBVVEGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-4-6-11(9-13-5-2)14(3)12-7-8-17(15,16)10-12/h11-13H,4-10H2,1-3H3.
What are the key properties of 2-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-methylpentane-1,2-diamine?
2-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-methylpentane-1,2-diamine has a molecular weight of 262.42 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-methylpentane-1,2-diamine is sourced from PubChem (CID 83054646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).