(6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C8H9NO4S2 — CID 56619098

IUPAC(6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)C(=S)SC12
InChIInChI=1S/C8H9NO4S2/c1-2(10)3-5(11)9-4(7(12)13)8(14)15-6(3)9/h2-4,6,10H,1H3,(H,12,13)/t2-,3+,4?,6?/m1/s1
InChIKeyOGEIIQUGVBIEGI-CGJXHTTLSA-N
MW247.30 g/mol
LogP-0.32
Rot. Bonds2

About (6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 56619098) has the molecular formula C8H9NO4S2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID56619098
Molecular FormulaC8H9NO4S2
Molecular Weight247.30 g/mol
Exact Mass247.00
IUPAC Name(6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)C(=S)SC12
InChIInChI=1S/C8H9NO4S2/c1-2(10)3-5(11)9-4(7(12)13)8(14)15-6(3)9/h2-4,6,10H,1H3,(H,12,13)/t2-,3+,4?,6?/m1/s1
InChIKeyOGEIIQUGVBIEGI-CGJXHTTLSA-N
XLogP-0.32
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88726280
(5S)-6-methoxy-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54248759
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methylpiperazine-1-carbothioyl)sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88510636
(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11701918
(2R,3R,5R,6R)-6-(1-hydroxyethyl)-3-methanethioyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88597798
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[methyl(phenyl)carbamothioyl]sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57044317
(5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[(1-methyltetrazol-5-yl)sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70528405
(2R)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57094990
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18600096
3-(2-aminoethylidene)-6-(1-hydroxyethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 152769197
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13187812
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56976889

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 56619098) is (6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)C(=S)SC12.
What is the InChIKey of (6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is OGEIIQUGVBIEGI-CGJXHTTLSA-N. The full InChI is InChI=1S/C8H9NO4S2/c1-2(10)3-5(11)9-4(7(12)13)8(14)15-6(3)9/h2-4,6,10H,1H3,(H,12,13)/t2-,3+,4?,6?/m1/s1.
What are the key properties of (6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 247.30 g/mol, XLogP of -0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 56619098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).