4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinic acid

C13H19NO4S2 — CID 147261829

IUPAC4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinic acid
SMILESCCNC1CC(C)S(=O)(=O)C2=C1C=C(S(=O)O)C1CC21
InChIInChI=1S/C13H19NO4S2/c1-3-14-11-4-7(2)20(17,18)13-9-5-8(9)12(19(15)16)6-10(11)13/h6-9,11,14H,3-5H2,1-2H3,(H,15,16)
InChIKeyMVEWSSHNAHLMDE-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.18
Rot. Bonds3

About 4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinic acid

4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinic acid (PubChem CID 147261829) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinic acid.

Molecular Properties

Compound Name4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinic acid
PubChem CID147261829
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinic acid
SMILESCCNC1CC(C)S(=O)(=O)C2=C1C=C(S(=O)O)C1CC21
InChIInChI=1S/C13H19NO4S2/c1-3-14-11-4-7(2)20(17,18)13-9-5-8(9)12(19(15)16)6-10(11)13/h6-9,11,14H,3-5H2,1-2H3,(H,15,16)
InChIKeyMVEWSSHNAHLMDE-UHFFFAOYSA-N
XLogP1.18
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(Ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinate
CID 147261828

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinic acid?
The IUPAC name of 4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinic acid (CID 147261829) is 4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinic acid.
What is the SMILES notation for 4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinic acid?
The canonical SMILES for 4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinic acid is CCNC1CC(C)S(=O)(=O)C2=C1C=C(S(=O)O)C1CC21.
What is the InChIKey of 4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinic acid?
The InChIKey is MVEWSSHNAHLMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-3-14-11-4-7(2)20(17,18)13-9-5-8(9)12(19(15)16)6-10(11)13/h6-9,11,14H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinic acid?
4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinic acid has a molecular weight of 317.43 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinic acid is sourced from PubChem (CID 147261829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).