carbamothioic S-acid;O-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl] N,N-dimethylcarbamothioate

C11H16N2O6S2 — CID 88806440

IUPACcarbamothioic S-acid;O-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)OCc1oc(CO)cc(=O)c1O.NC(=O)S
InChIInChI=1S/C10H13NO5S.CH3NOS/c1-11(2)10(17)15-5-8-9(14)7(13)3-6(4-12)16-8;2-1(3)4/h3,12,14H,4-5H2,1-2H3;(H3,2,3,4)
InChIKeyOFXXOEWBJTWIAJ-UHFFFAOYSA-N
MW336.39 g/mol
LogP0.20
Rot. Bonds3

About carbamothioic S-acid;O-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl] N,N-dimethylcarbamothioate

carbamothioic S-acid;O-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl] N,N-dimethylcarbamothioate (PubChem CID 88806440) has the molecular formula C11H16N2O6S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is carbamothioic S-acid;O-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;O-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl] N,N-dimethylcarbamothioate
PubChem CID88806440
Molecular FormulaC11H16N2O6S2
Molecular Weight336.39 g/mol
Exact Mass336.04
IUPAC Namecarbamothioic S-acid;O-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)OCc1oc(CO)cc(=O)c1O.NC(=O)S
InChIInChI=1S/C10H13NO5S.CH3NOS/c1-11(2)10(17)15-5-8-9(14)7(13)3-6(4-12)16-8;2-1(3)4/h3,12,14H,4-5H2,1-2H3;(H3,2,3,4)
InChIKeyOFXXOEWBJTWIAJ-UHFFFAOYSA-N
XLogP0.20
TPSA126.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl] N,N-dimethylcarbamothioate?
The IUPAC name of carbamothioic S-acid;O-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl] N,N-dimethylcarbamothioate (CID 88806440) is carbamothioic S-acid;O-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for carbamothioic S-acid;O-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl] N,N-dimethylcarbamothioate?
The canonical SMILES for carbamothioic S-acid;O-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl] N,N-dimethylcarbamothioate is CN(C)C(=S)OCc1oc(CO)cc(=O)c1O.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl] N,N-dimethylcarbamothioate?
The InChIKey is OFXXOEWBJTWIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S.CH3NOS/c1-11(2)10(17)15-5-8-9(14)7(13)3-6(4-12)16-8;2-1(3)4/h3,12,14H,4-5H2,1-2H3;(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl] N,N-dimethylcarbamothioate?
carbamothioic S-acid;O-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl] N,N-dimethylcarbamothioate has a molecular weight of 336.39 g/mol, XLogP of 0.20, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 88806440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).