CID 90399016

C10H9BO2S — CID 90399016

IUPAC—
SMILES[B]c1cc2cc(OC)c(OC)cc2s1
InChIInChI=1S/C10H9BO2S/c1-12-7-3-6-4-10(11)14-9(6)5-8(7)13-2/h3-5H,1-2H3
InChIKeyJOMGZVOKOWZNAO-UHFFFAOYSA-N
MW204.06 g/mol
LogP1.71
Rot. Bonds2

About CID 90399016

CID 90399016 (PubChem CID 90399016) has the molecular formula C10H9BO2S and a molecular weight of 204.06 g/mol.

Molecular Properties

Compound NameCID 90399016
PubChem CID90399016
Molecular FormulaC10H9BO2S
Molecular Weight204.06 g/mol
Exact Mass204.04
IUPAC Name—
SMILES[B]c1cc2cc(OC)c(OC)cc2s1
InChIInChI=1S/C10H9BO2S/c1-12-7-3-6-4-10(11)14-9(6)5-8(7)13-2/h3-5H,1-2H3
InChIKeyJOMGZVOKOWZNAO-UHFFFAOYSA-N
XLogP1.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.06
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90399016?
The IUPAC name of CID 90399016 (CID 90399016) is not available.
What is the SMILES notation for CID 90399016?
The canonical SMILES for CID 90399016 is [B]c1cc2cc(OC)c(OC)cc2s1.
What is the InChIKey of CID 90399016?
The InChIKey is JOMGZVOKOWZNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BO2S/c1-12-7-3-6-4-10(11)14-9(6)5-8(7)13-2/h3-5H,1-2H3.
What are the key properties of CID 90399016?
CID 90399016 has a molecular weight of 204.06 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90399016 is sourced from PubChem (CID 90399016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).