6-isothiocyanato-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C9H10N2O3S2 — CID 19850985

IUPAC6-isothiocyanato-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(N=C=S)C(=O)N2C1C(=O)O
InChIInChI=1S/C9H10N2O3S2/c1-9(2)5(8(13)14)11-6(12)4(10-3-15)7(11)16-9/h4-5,7H,1-2H3,(H,13,14)
InChIKeySYGUQPUPPCPCRQ-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.60
Rot. Bonds2

About 6-isothiocyanato-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

6-isothiocyanato-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 19850985) has the molecular formula C9H10N2O3S2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 6-isothiocyanato-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-isothiocyanato-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID19850985
Molecular FormulaC9H10N2O3S2
Molecular Weight258.32 g/mol
Exact Mass258.01
IUPAC Name6-isothiocyanato-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(N=C=S)C(=O)N2C1C(=O)O
InChIInChI=1S/C9H10N2O3S2/c1-9(2)5(8(13)14)11-6(12)4(10-3-15)7(11)16-9/h4-5,7H,1-2H3,(H,13,14)
InChIKeySYGUQPUPPCPCRQ-UHFFFAOYSA-N
XLogP0.60
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S,5R,6R)-6-acetyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54566156
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-bromo-3,3-dimethyl-7-oxo-, potassium salt, [2S-(2alpha,5alpha,6beta)]-
CID 165431262
sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]hexanimidate
CID 101323776
(2S,5R,6R)-6-(3-azabicyclo[3.2.2]nonan-3-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54182377
azanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride
CID 25177356
(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
N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate
CID 101108706
(2S,5R,6R)-6-[(1S)-1-fluoroethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18611324
6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 76500315
(2S,6S)-3,3-dimethyl-7-oxo-6-(sulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10308178
potassium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate
CID 102090456
sodium (2R)-2-amino-N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenylethanimidate
CID 102269470

Frequently Asked Questions

What is the IUPAC name of 6-isothiocyanato-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 6-isothiocyanato-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 19850985) is 6-isothiocyanato-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 6-isothiocyanato-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 6-isothiocyanato-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)SC2C(N=C=S)C(=O)N2C1C(=O)O.
What is the InChIKey of 6-isothiocyanato-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is SYGUQPUPPCPCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S2/c1-9(2)5(8(13)14)11-6(12)4(10-3-15)7(11)16-9/h4-5,7H,1-2H3,(H,13,14).
What are the key properties of 6-isothiocyanato-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
6-isothiocyanato-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isothiocyanato-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 19850985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).