CID 59927041

C6H7BN2O2S — CID 59927041

IUPAC—
SMILES[B]C(=O)N[C@H]1C[C@@H](C=O)NC1=S
InChIInChI=1S/C6H7BN2O2S/c7-6(11)9-4-1-3(2-10)8-5(4)12/h2-4H,1H2,(H,8,12)(H,9,11)/t3-,4-/m0/s1
InChIKeyXFQVTOXCJJFVNW-IMJSIDKUSA-N
MW182.01 g/mol
LogP-0.88
Rot. Bonds2

About CID 59927041

CID 59927041 (PubChem CID 59927041) has the molecular formula C6H7BN2O2S and a molecular weight of 182.01 g/mol.

Molecular Properties

Compound NameCID 59927041
PubChem CID59927041
Molecular FormulaC6H7BN2O2S
Molecular Weight182.01 g/mol
Exact Mass182.03
IUPAC Name—
SMILES[B]C(=O)N[C@H]1C[C@@H](C=O)NC1=S
InChIInChI=1S/C6H7BN2O2S/c7-6(11)9-4-1-3(2-10)8-5(4)12/h2-4H,1H2,(H,8,12)(H,9,11)/t3-,4-/m0/s1
InChIKeyXFQVTOXCJJFVNW-IMJSIDKUSA-N
XLogP-0.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.01
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 59926489
CID 59926489
CID 59926900
CID 59926900
4-(oxoboranylmethylamino)-5-sulfanylidenepyrrolidine-2-carbaldehyde
CID 20649059
(2R)-piperidine-2-carbaldehyde;hydrochloride
CID 131884313
(3-formylcyclobutyl)carbamic acid
CID 134347794
(2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamic acid
CID 130299102
2-azabicyclo[2.2.1]heptane-3-thione
CID 71376025
S-[(3S)-2-sulfanylidenepyrrolidin-3-yl] ethanethioate
CID 57090158
6-amino-4-hydroxypiperidine-2-carbaldehyde
CID 172767028
methyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 24702254
methyl 5-cyclopentyl-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate
CID 11230419
cyclopentanecarbonyl iodide
CID 86141962

Frequently Asked Questions

What is the IUPAC name of CID 59927041?
The IUPAC name of CID 59927041 (CID 59927041) is not available.
What is the SMILES notation for CID 59927041?
The canonical SMILES for CID 59927041 is [B]C(=O)N[C@H]1C[C@@H](C=O)NC1=S.
What is the InChIKey of CID 59927041?
The InChIKey is XFQVTOXCJJFVNW-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H7BN2O2S/c7-6(11)9-4-1-3(2-10)8-5(4)12/h2-4H,1H2,(H,8,12)(H,9,11)/t3-,4-/m0/s1.
What are the key properties of CID 59927041?
CID 59927041 has a molecular weight of 182.01 g/mol, XLogP of -0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59927041 is sourced from PubChem (CID 59927041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).