[(3S)-2,6-dioxooxan-3-yl]carbamothioic S-acid

C6H7NO4S — CID 163933241

IUPAC[(3S)-2,6-dioxooxan-3-yl]carbamothioic S-acid
SMILESO=C(S)N[C@H]1CCC(=O)OC1=O
InChIInChI=1S/C6H7NO4S/c8-4-2-1-3(5(9)11-4)7-6(10)12/h3H,1-2H2,(H2,7,10,12)/t3-/m0/s1
InChIKeyRKMWSHUVFFIKOX-VKHMYHEASA-N
MW189.19 g/mol
LogP-0.14
Rot. Bonds1

About [(3S)-2,6-dioxooxan-3-yl]carbamothioic S-acid

[(3S)-2,6-dioxooxan-3-yl]carbamothioic S-acid (PubChem CID 163933241) has the molecular formula C6H7NO4S and a molecular weight of 189.19 g/mol. Its IUPAC name is [(3S)-2,6-dioxooxan-3-yl]carbamothioic S-acid.

Molecular Properties

Compound Name[(3S)-2,6-dioxooxan-3-yl]carbamothioic S-acid
PubChem CID163933241
Molecular FormulaC6H7NO4S
Molecular Weight189.19 g/mol
Exact Mass189.01
IUPAC Name[(3S)-2,6-dioxooxan-3-yl]carbamothioic S-acid
SMILESO=C(S)N[C@H]1CCC(=O)OC1=O
InChIInChI=1S/C6H7NO4S/c8-4-2-1-3(5(9)11-4)7-6(10)12/h3H,1-2H2,(H2,7,10,12)/t3-/m0/s1
InChIKeyRKMWSHUVFFIKOX-VKHMYHEASA-N
XLogP-0.14
TPSA72.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-2,6-dioxooxan-3-yl]tetradecanamide
CID 87395765
N-[(3S)-2,6-dioxooxan-3-yl]naphthalene-1-carboxamide
CID 54389297
(3S)-3-(pentylamino)oxane-2,6-dione
CID 175445075
2,2-dichloro-N-[(3S)-2,5-dioxooxolan-3-yl]acetamide
CID 131877511
(2,6-dioxooxan-3-yl) prop-2-enoate
CID 150861721
[4-(2,6-dioxooxan-3-yl)phenyl] acetate
CID 88789731
cyclobutylcarbamothioic S-acid
CID 115169770
but-2-enedioic acid;oxolane-2,5-dione
CID 160630986
adamantane;oxolane-2,5-dione
CID 18424860
(4-oxooxan-3-yl)carbamic acid
CID 77441083
1-[(3S)-2,6-dioxooxan-3-yl]pyrrole-2,5-dione
CID 98152004
methyl N-(5-oxooxolan-2-yl)carbamate
CID 10511146

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,6-dioxooxan-3-yl]carbamothioic S-acid?
The IUPAC name of [(3S)-2,6-dioxooxan-3-yl]carbamothioic S-acid (CID 163933241) is [(3S)-2,6-dioxooxan-3-yl]carbamothioic S-acid.
What is the SMILES notation for [(3S)-2,6-dioxooxan-3-yl]carbamothioic S-acid?
The canonical SMILES for [(3S)-2,6-dioxooxan-3-yl]carbamothioic S-acid is O=C(S)N[C@H]1CCC(=O)OC1=O.
What is the InChIKey of [(3S)-2,6-dioxooxan-3-yl]carbamothioic S-acid?
The InChIKey is RKMWSHUVFFIKOX-VKHMYHEASA-N. The full InChI is InChI=1S/C6H7NO4S/c8-4-2-1-3(5(9)11-4)7-6(10)12/h3H,1-2H2,(H2,7,10,12)/t3-/m0/s1.
What are the key properties of [(3S)-2,6-dioxooxan-3-yl]carbamothioic S-acid?
[(3S)-2,6-dioxooxan-3-yl]carbamothioic S-acid has a molecular weight of 189.19 g/mol, XLogP of -0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,6-dioxooxan-3-yl]carbamothioic S-acid is sourced from PubChem (CID 163933241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).