CID 163671700

C10H10BN2O2S — CID 163671700

IUPAC—
SMILESCC[B]c1cc(C)c(SC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10BN2O2S/c1-3-11-8-4-7(2)10(16-6-12)9(5-8)13(14)15/h4-5H,3H2,1-2H3
InChIKeyIEWZVCJIMDIZHF-UHFFFAOYSA-N
MW233.08 g/mol
LogP2.24
Rot. Bonds4

About CID 163671700

CID 163671700 (PubChem CID 163671700) has the molecular formula C10H10BN2O2S and a molecular weight of 233.08 g/mol.

Molecular Properties

Compound NameCID 163671700
PubChem CID163671700
Molecular FormulaC10H10BN2O2S
Molecular Weight233.08 g/mol
Exact Mass233.06
IUPAC Name—
SMILESCC[B]c1cc(C)c(SC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10BN2O2S/c1-3-11-8-4-7(2)10(16-6-12)9(5-8)13(14)15/h4-5H,3H2,1-2H3
InChIKeyIEWZVCJIMDIZHF-UHFFFAOYSA-N
XLogP2.24
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.08
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163671700?
The IUPAC name of CID 163671700 (CID 163671700) is not available.
What is the SMILES notation for CID 163671700?
The canonical SMILES for CID 163671700 is CC[B]c1cc(C)c(SC#N)c([N+](=O)[O-])c1.
What is the InChIKey of CID 163671700?
The InChIKey is IEWZVCJIMDIZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BN2O2S/c1-3-11-8-4-7(2)10(16-6-12)9(5-8)13(14)15/h4-5H,3H2,1-2H3.
What are the key properties of CID 163671700?
CID 163671700 has a molecular weight of 233.08 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163671700 is sourced from PubChem (CID 163671700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).