N-[(3R,4R)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylformamide

C8H14N2O4S — CID 100826641

IUPACN-[(3R,4R)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylformamide
SMILESCN(C=O)[C@H]1CS(=O)(=O)C[C@@H]1N(C)C=O
InChIInChI=1S/C8H14N2O4S/c1-9(5-11)7-3-15(13,14)4-8(7)10(2)6-12/h5-8H,3-4H2,1-2H3/t7-,8-/m0/s1
InChIKeyDRRZKDSBCNZRAT-YUMQZZPRSA-N
MW234.28 g/mol
LogP-1.67
Rot. Bonds4

About N-[(3R,4R)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylformamide

N-[(3R,4R)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylformamide (PubChem CID 100826641) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is N-[(3R,4R)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylformamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylformamide
PubChem CID100826641
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC NameN-[(3R,4R)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylformamide
SMILESCN(C=O)[C@H]1CS(=O)(=O)C[C@@H]1N(C)C=O
InChIInChI=1S/C8H14N2O4S/c1-9(5-11)7-3-15(13,14)4-8(7)10(2)6-12/h5-8H,3-4H2,1-2H3/t7-,8-/m0/s1
InChIKeyDRRZKDSBCNZRAT-YUMQZZPRSA-N
XLogP-1.67
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 5-1.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylformamide?
The IUPAC name of N-[(3R,4R)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylformamide (CID 100826641) is N-[(3R,4R)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylformamide.
What is the SMILES notation for N-[(3R,4R)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylformamide?
The canonical SMILES for N-[(3R,4R)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylformamide is CN(C=O)[C@H]1CS(=O)(=O)C[C@@H]1N(C)C=O.
What is the InChIKey of N-[(3R,4R)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylformamide?
The InChIKey is DRRZKDSBCNZRAT-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H14N2O4S/c1-9(5-11)7-3-15(13,14)4-8(7)10(2)6-12/h5-8H,3-4H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of N-[(3R,4R)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylformamide?
N-[(3R,4R)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylformamide has a molecular weight of 234.28 g/mol, XLogP of -1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylformamide is sourced from PubChem (CID 100826641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).