4-sulfanylcyclohex-4-ene-1,2-dicarboxamide

C8H12N2O2S — CID 88830809

IUPAC4-sulfanylcyclohex-4-ene-1,2-dicarboxamide
SMILESNC(=O)C1CC=C(S)CC1C(N)=O
InChIInChI=1S/C8H12N2O2S/c9-7(11)5-2-1-4(13)3-6(5)8(10)12/h1,5-6,13H,2-3H2,(H2,9,11)(H2,10,12)
InChIKeyVKXGOSWMHRIWQL-UHFFFAOYSA-N
MW200.26 g/mol
LogP-0.20
Rot. Bonds2

About 4-sulfanylcyclohex-4-ene-1,2-dicarboxamide

4-sulfanylcyclohex-4-ene-1,2-dicarboxamide (PubChem CID 88830809) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 4-sulfanylcyclohex-4-ene-1,2-dicarboxamide.

Molecular Properties

Compound Name4-sulfanylcyclohex-4-ene-1,2-dicarboxamide
PubChem CID88830809
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name4-sulfanylcyclohex-4-ene-1,2-dicarboxamide
SMILESNC(=O)C1CC=C(S)CC1C(N)=O
InChIInChI=1S/C8H12N2O2S/c9-7(11)5-2-1-4(13)3-6(5)8(10)12/h1,5-6,13H,2-3H2,(H2,9,11)(H2,10,12)
InChIKeyVKXGOSWMHRIWQL-UHFFFAOYSA-N
XLogP-0.20
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-sulfanylcyclohex-4-ene-1,2-dicarboxamide?
The IUPAC name of 4-sulfanylcyclohex-4-ene-1,2-dicarboxamide (CID 88830809) is 4-sulfanylcyclohex-4-ene-1,2-dicarboxamide.
What is the SMILES notation for 4-sulfanylcyclohex-4-ene-1,2-dicarboxamide?
The canonical SMILES for 4-sulfanylcyclohex-4-ene-1,2-dicarboxamide is NC(=O)C1CC=C(S)CC1C(N)=O.
What is the InChIKey of 4-sulfanylcyclohex-4-ene-1,2-dicarboxamide?
The InChIKey is VKXGOSWMHRIWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c9-7(11)5-2-1-4(13)3-6(5)8(10)12/h1,5-6,13H,2-3H2,(H2,9,11)(H2,10,12).
What are the key properties of 4-sulfanylcyclohex-4-ene-1,2-dicarboxamide?
4-sulfanylcyclohex-4-ene-1,2-dicarboxamide has a molecular weight of 200.26 g/mol, XLogP of -0.20, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylcyclohex-4-ene-1,2-dicarboxamide is sourced from PubChem (CID 88830809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).