1-(1-methylsulfanylpropan-2-yl)-6-methylsulfonylcyclohexa-3,5-diene-1,2-dicarboxamide

C13H20N2O4S2 — CID 152751699

IUPAC1-(1-methylsulfanylpropan-2-yl)-6-methylsulfonylcyclohexa-3,5-diene-1,2-dicarboxamide
SMILESCSCC(C)C1(C(N)=O)C(S(C)(=O)=O)=CC=CC1C(N)=O
InChIInChI=1S/C13H20N2O4S2/c1-8(7-20-2)13(12(15)17)9(11(14)16)5-4-6-10(13)21(3,18)19/h4-6,8-9H,7H2,1-3H3,(H2,14,16)(H2,15,17)
InChIKeyVEPKJAQRSAYKON-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.06
Rot. Bonds6

About 1-(1-methylsulfanylpropan-2-yl)-6-methylsulfonylcyclohexa-3,5-diene-1,2-dicarboxamide

1-(1-methylsulfanylpropan-2-yl)-6-methylsulfonylcyclohexa-3,5-diene-1,2-dicarboxamide (PubChem CID 152751699) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-(1-methylsulfanylpropan-2-yl)-6-methylsulfonylcyclohexa-3,5-diene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-(1-methylsulfanylpropan-2-yl)-6-methylsulfonylcyclohexa-3,5-diene-1,2-dicarboxamide
PubChem CID152751699
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name1-(1-methylsulfanylpropan-2-yl)-6-methylsulfonylcyclohexa-3,5-diene-1,2-dicarboxamide
SMILESCSCC(C)C1(C(N)=O)C(S(C)(=O)=O)=CC=CC1C(N)=O
InChIInChI=1S/C13H20N2O4S2/c1-8(7-20-2)13(12(15)17)9(11(14)16)5-4-6-10(13)21(3,18)19/h4-6,8-9H,7H2,1-3H3,(H2,14,16)(H2,15,17)
InChIKeyVEPKJAQRSAYKON-UHFFFAOYSA-N
XLogP0.06
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfanylpropan-2-yl)-6-methylsulfonylcyclohexa-3,5-diene-1,2-dicarboxamide?
The IUPAC name of 1-(1-methylsulfanylpropan-2-yl)-6-methylsulfonylcyclohexa-3,5-diene-1,2-dicarboxamide (CID 152751699) is 1-(1-methylsulfanylpropan-2-yl)-6-methylsulfonylcyclohexa-3,5-diene-1,2-dicarboxamide.
What is the SMILES notation for 1-(1-methylsulfanylpropan-2-yl)-6-methylsulfonylcyclohexa-3,5-diene-1,2-dicarboxamide?
The canonical SMILES for 1-(1-methylsulfanylpropan-2-yl)-6-methylsulfonylcyclohexa-3,5-diene-1,2-dicarboxamide is CSCC(C)C1(C(N)=O)C(S(C)(=O)=O)=CC=CC1C(N)=O.
What is the InChIKey of 1-(1-methylsulfanylpropan-2-yl)-6-methylsulfonylcyclohexa-3,5-diene-1,2-dicarboxamide?
The InChIKey is VEPKJAQRSAYKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-8(7-20-2)13(12(15)17)9(11(14)16)5-4-6-10(13)21(3,18)19/h4-6,8-9H,7H2,1-3H3,(H2,14,16)(H2,15,17).
What are the key properties of 1-(1-methylsulfanylpropan-2-yl)-6-methylsulfonylcyclohexa-3,5-diene-1,2-dicarboxamide?
1-(1-methylsulfanylpropan-2-yl)-6-methylsulfonylcyclohexa-3,5-diene-1,2-dicarboxamide has a molecular weight of 332.45 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfanylpropan-2-yl)-6-methylsulfonylcyclohexa-3,5-diene-1,2-dicarboxamide is sourced from PubChem (CID 152751699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).