N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine

C9H18N2O2S — CID 21179767

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H18N2O2S/c1-11(2)6-3-5-10-9-4-7-14(12,13)8-9/h4,7,9-10H,3,5-6,8H2,1-2H3
InChIKeyIRYUNSBBFZQBIG-UHFFFAOYSA-N
MW218.32 g/mol
LogP-0.16
Rot. Bonds5

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 21179767) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID21179767
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H18N2O2S/c1-11(2)6-3-5-10-9-4-7-14(12,13)8-9/h4,7,9-10H,3,5-6,8H2,1-2H3
InChIKeyIRYUNSBBFZQBIG-UHFFFAOYSA-N
XLogP-0.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine (CID 21179767) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNC1C=CS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is IRYUNSBBFZQBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-11(2)6-3-5-10-9-4-7-14(12,13)8-9/h4,7,9-10H,3,5-6,8H2,1-2H3.
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 218.32 g/mol, XLogP of -0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 21179767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).