N-ethyl-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]formamide

C7H13NO4S — CID 99977195

IUPACN-ethyl-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]formamide
SMILESCCN(C=O)[C@@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C7H13NO4S/c1-2-8(5-9)6-3-13(11,12)4-7(6)10/h5-7,10H,2-4H2,1H3/t6-,7+/m1/s1
InChIKeyPSORFIIEKIWCTN-RQJHMYQMSA-N
MW207.25 g/mol
LogP-1.38
Rot. Bonds3

About N-ethyl-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]formamide

N-ethyl-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]formamide (PubChem CID 99977195) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is N-ethyl-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]formamide.

Molecular Properties

Compound NameN-ethyl-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]formamide
PubChem CID99977195
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC NameN-ethyl-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]formamide
SMILESCCN(C=O)[C@@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C7H13NO4S/c1-2-8(5-9)6-3-13(11,12)4-7(6)10/h5-7,10H,2-4H2,1H3/t6-,7+/m1/s1
InChIKeyPSORFIIEKIWCTN-RQJHMYQMSA-N
XLogP-1.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-(diethylamino)-1,1-dioxothiolan-3-ol
CID 7137545
(3S)-4-(diethylamino)-1,1-dioxothiolan-3-ol
CID 130683656
(3S,4S)-4-(dibutylamino)-1,1-dioxothiolan-3-ol
CID 126846726
4-[3-(diethylamino)propyl-ethylamino]-1,1-dioxothiolan-3-ol
CID 102995842
(3S,4S)-4-(N-ethylanilino)-1,1-dioxothiolan-3-ol
CID 126846713
N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropanehydrazide
CID 99976614
N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylpropanehydrazide
CID 102566397
4-[methyl(2-methylbutan-2-yl)amino]-1,1-dioxothiolan-3-ol
CID 63964217
3-[ethyl-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid
CID 62827097
N-[(3S,4S)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 133275137
4-[2-hydroxyethyl(methyl)amino]-1,1-dioxothiolan-3-ol
CID 60665734
(3S,4S)-4-[cyclobutyl(propyl)amino]-1,1-dioxothiolan-3-ol
CID 126846815

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]formamide?
The IUPAC name of N-ethyl-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]formamide (CID 99977195) is N-ethyl-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]formamide.
What is the SMILES notation for N-ethyl-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]formamide?
The canonical SMILES for N-ethyl-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]formamide is CCN(C=O)[C@@H]1CS(=O)(=O)C[C@@H]1O.
What is the InChIKey of N-ethyl-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]formamide?
The InChIKey is PSORFIIEKIWCTN-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-2-8(5-9)6-3-13(11,12)4-7(6)10/h5-7,10H,2-4H2,1H3/t6-,7+/m1/s1.
What are the key properties of N-ethyl-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]formamide?
N-ethyl-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]formamide has a molecular weight of 207.25 g/mol, XLogP of -1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]formamide is sourced from PubChem (CID 99977195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).