2-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-1-N-(2-methoxyethyl)propane-1,2-diamine

C12H26N2O3S — CID 113407660

IUPAC2-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-1-N-(2-methoxyethyl)propane-1,2-diamine
SMILESCOCCNCC(C)NCCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H26N2O3S/c1-11(9-13-6-7-17-2)14-5-3-12-4-8-18(15,16)10-12/h11-14H,3-10H2,1-2H3
InChIKeyLMEFDOJTPMRNGR-UHFFFAOYSA-N
MW278.42 g/mol
LogP0.03
Rot. Bonds9

About 2-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-1-N-(2-methoxyethyl)propane-1,2-diamine

2-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-1-N-(2-methoxyethyl)propane-1,2-diamine (PubChem CID 113407660) has the molecular formula C12H26N2O3S and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-1-N-(2-methoxyethyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-1-N-(2-methoxyethyl)propane-1,2-diamine
PubChem CID113407660
Molecular FormulaC12H26N2O3S
Molecular Weight278.42 g/mol
Exact Mass278.17
IUPAC Name2-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-1-N-(2-methoxyethyl)propane-1,2-diamine
SMILESCOCCNCC(C)NCCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H26N2O3S/c1-11(9-13-6-7-17-2)14-5-3-12-4-8-18(15,16)10-12/h11-14H,3-10H2,1-2H3
InChIKeyLMEFDOJTPMRNGR-UHFFFAOYSA-N
XLogP0.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2-difluoroethanamine
CID 115407013
2-[(3R)-1,1-dioxothiolan-3-yl]-N-methylethanamine
CID 94460979
2-[(3S)-1,1-dioxothiolan-3-yl]-N-methylethanamine
CID 94460980
methyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate
CID 110722962
1-[(1,1-dioxothiolan-3-yl)methylamino]-3-methoxypropan-2-ol
CID 63928167
1-[(1,1-dioxothiolan-3-yl)methylamino]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106989532
2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine
CID 82930164
4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine
CID 62724977
1-N-(2-methoxyethyl)-2-N-[3-(oxolan-2-yl)propyl]propane-1,2-diamine
CID 113407671
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyethyl)thiourea
CID 115578358
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxybutan-2-amine
CID 115708252
2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(oxolan-2-yl)propan-1-amine
CID 62725175

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-1-N-(2-methoxyethyl)propane-1,2-diamine?
The IUPAC name of 2-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-1-N-(2-methoxyethyl)propane-1,2-diamine (CID 113407660) is 2-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-1-N-(2-methoxyethyl)propane-1,2-diamine.
What is the SMILES notation for 2-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-1-N-(2-methoxyethyl)propane-1,2-diamine?
The canonical SMILES for 2-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-1-N-(2-methoxyethyl)propane-1,2-diamine is COCCNCC(C)NCCC1CCS(=O)(=O)C1.
What is the InChIKey of 2-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-1-N-(2-methoxyethyl)propane-1,2-diamine?
The InChIKey is LMEFDOJTPMRNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3S/c1-11(9-13-6-7-17-2)14-5-3-12-4-8-18(15,16)10-12/h11-14H,3-10H2,1-2H3.
What are the key properties of 2-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-1-N-(2-methoxyethyl)propane-1,2-diamine?
2-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-1-N-(2-methoxyethyl)propane-1,2-diamine has a molecular weight of 278.42 g/mol, XLogP of 0.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-1-N-(2-methoxyethyl)propane-1,2-diamine is sourced from PubChem (CID 113407660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).