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

C13H18NO4S2- — CID 147261828

IUPAC4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinate
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)/p-1
InChIKeyMVEWSSHNAHLMDE-UHFFFAOYSA-M
MW316.42 g/mol
LogP0.84
Rot. Bonds3

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

4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinate (PubChem CID 147261828) has the molecular formula C13H18NO4S2- and a molecular weight of 316.42 g/mol. Its IUPAC name is 4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinate.

Molecular Properties

Compound Name4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinate
PubChem CID147261828
Molecular FormulaC13H18NO4S2-
Molecular Weight316.42 g/mol
Exact Mass316.07
IUPAC Name4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinate
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)/p-1
InChIKeyMVEWSSHNAHLMDE-UHFFFAOYSA-M
XLogP0.84
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-4-(ethylamino)-2-methyl-1,1-dioxo-2,3,4,7-tetrahydrocyclopenta[b]thiopyran-6-sulfonamide
CID 146163298
4-(Ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinic acid
CID 147261829

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-sulfinate?
The IUPAC name of 4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinate (CID 147261828) is 4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinate.
What is the SMILES notation for 4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinate?
The canonical SMILES for 4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinate 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-sulfinate?
The InChIKey is MVEWSSHNAHLMDE-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinate?
4-(ethylamino)-6-methyl-7,7-dioxo-1,1a,4,5,6,7b-hexahydrocyclopropa[h]thiochromene-2-sulfinate has a molecular weight of 316.42 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-sulfinate is sourced from PubChem (CID 147261828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).