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

C9H18ClN2O2S- — CID 21179766

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine chloride
SMILESCN(C)CCCNC1C=CS(=O)(=O)C1.[Cl-]
InChIInChI=1S/C9H18N2O2S.ClH/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;1H/p-1
InChIKeyLFQKMFXTLIWCLN-UHFFFAOYSA-M
MW253.77 g/mol
LogP-3.16
Rot. Bonds5

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

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine chloride (PubChem CID 21179766) has the molecular formula C9H18ClN2O2S- and a molecular weight of 253.77 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine chloride.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine chloride
PubChem CID21179766
Molecular FormulaC9H18ClN2O2S-
Molecular Weight253.77 g/mol
Exact Mass253.08
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine chloride
SMILESCN(C)CCCNC1C=CS(=O)(=O)C1.[Cl-]
InChIInChI=1S/C9H18N2O2S.ClH/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;1H/p-1
InChIKeyLFQKMFXTLIWCLN-UHFFFAOYSA-M
XLogP-3.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 5-3.16
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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Related Compounds

3-(Butylamino)-2,3-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 13809525
(1,1-Dioxido-2,3-dihydro-3-thienyl)(1-ethylpropyl)amine
CID 50958657
N-tert-butyl-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 57957330
3-(Methylamino)-2,3-dihydro-1lambda6-thiophene-1,1-dione
CID 58168806
1,1-dioxo-N-propan-2-yl-2,3-dihydrothiophen-3-amine
CID 60694991
(Z,2R)-4-[(3S)-1-methylpyrrolidin-3-yl]sulfonylbut-3-en-2-amine
CID 176264070
(Z,2R)-4-[(3R)-1-methylpyrrolidin-3-yl]sulfonylbut-3-en-2-amine
CID 176598779
4-(Dimethylamino)-4,5-dihydrothiophene-1,1-dione
CID 3833223
[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-dimethylazanium
CID 7452123
[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-dimethylazanium
CID 7452125
(1,1-Dioxo-2,3-dihydrothiophen-3-yl)-dimethylazanium chloride
CID 21177635
1,1-dioxo-N,N-di(propan-2-yl)-2,3-dihydrothiophen-3-amine chloride
CID 21179750

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine chloride?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine chloride (CID 21179766) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine chloride.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine chloride?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine chloride is CN(C)CCCNC1C=CS(=O)(=O)C1.[Cl-].
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine chloride?
The InChIKey is LFQKMFXTLIWCLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18N2O2S.ClH/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;1H/p-1.
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine chloride?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine chloride has a molecular weight of 253.77 g/mol, XLogP of -3.16, 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 chloride is sourced from PubChem (CID 21179766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).