N,N-bis(2-methylpropyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine chloride

C12H23ClNO2S- — CID 21179751

IUPACN,N-bis(2-methylpropyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine chloride
SMILESCC(C)CN(CC(C)C)C1C=CS(=O)(=O)C1.[Cl-]
InChIInChI=1S/C12H23NO2S.ClH/c1-10(2)7-13(8-11(3)4)12-5-6-16(14,15)9-12;/h5-6,10-12H,7-9H2,1-4H3;1H/p-1
InChIKeyMYEWIVGCEFDKPX-UHFFFAOYSA-M
MW280.84 g/mol
LogP-1.08
Rot. Bonds5

About N,N-bis(2-methylpropyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine chloride

N,N-bis(2-methylpropyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine chloride (PubChem CID 21179751) has the molecular formula C12H23ClNO2S- and a molecular weight of 280.84 g/mol. Its IUPAC name is N,N-bis(2-methylpropyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine chloride.

Molecular Properties

Compound NameN,N-bis(2-methylpropyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine chloride
PubChem CID21179751
Molecular FormulaC12H23ClNO2S-
Molecular Weight280.84 g/mol
Exact Mass280.11
IUPAC NameN,N-bis(2-methylpropyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine chloride
SMILESCC(C)CN(CC(C)C)C1C=CS(=O)(=O)C1.[Cl-]
InChIInChI=1S/C12H23NO2S.ClH/c1-10(2)7-13(8-11(3)4)12-5-6-16(14,15)9-12;/h5-6,10-12H,7-9H2,1-4H3;1H/p-1
InChIKeyMYEWIVGCEFDKPX-UHFFFAOYSA-M
XLogP-1.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-methylpropyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine chloride?
The IUPAC name of N,N-bis(2-methylpropyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine chloride (CID 21179751) is N,N-bis(2-methylpropyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine chloride.
What is the SMILES notation for N,N-bis(2-methylpropyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine chloride?
The canonical SMILES for N,N-bis(2-methylpropyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine chloride is CC(C)CN(CC(C)C)C1C=CS(=O)(=O)C1.[Cl-].
What is the InChIKey of N,N-bis(2-methylpropyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine chloride?
The InChIKey is MYEWIVGCEFDKPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23NO2S.ClH/c1-10(2)7-13(8-11(3)4)12-5-6-16(14,15)9-12;/h5-6,10-12H,7-9H2,1-4H3;1H/p-1.
What are the key properties of N,N-bis(2-methylpropyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine chloride?
N,N-bis(2-methylpropyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine chloride has a molecular weight of 280.84 g/mol, XLogP of -1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-methylpropyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine chloride is sourced from PubChem (CID 21179751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).