CID 174267142

C20H20BO3S — CID 174267142

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2c(c1)oc1cc3sccc3cc12
InChIInChI=1S/C20H20BO3S/c1-19(2,22)20(3,4)24-21-13-5-6-14-15-9-12-7-8-25-18(12)11-17(15)23-16(14)10-13/h5-11,22H,1-4H3
InChIKeyBNQSOWSMJFKNLL-UHFFFAOYSA-N
MW351.26 g/mol
LogP4.61
Rot. Bonds4

About CID 174267142

CID 174267142 (PubChem CID 174267142) has the molecular formula C20H20BO3S and a molecular weight of 351.26 g/mol.

Molecular Properties

Compound NameCID 174267142
PubChem CID174267142
Molecular FormulaC20H20BO3S
Molecular Weight351.26 g/mol
Exact Mass351.12
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2c(c1)oc1cc3sccc3cc12
InChIInChI=1S/C20H20BO3S/c1-19(2,22)20(3,4)24-21-13-5-6-14-15-9-12-7-8-25-18(12)11-17(15)23-16(14)10-13/h5-11,22H,1-4H3
InChIKeyBNQSOWSMJFKNLL-UHFFFAOYSA-N
XLogP4.61
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174013969
CID 174013969
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CID 174363159
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CID 158838449
CID 140706912
CID 140706912
CID 90297885
CID 90297885
CID 174062437
CID 174062437
CID 90089006
CID 90089006
CID 174013972
CID 174013972
CID 146690194
CID 146690194
CID 177038677
CID 177038677
CID 163639191
CID 163639191

Frequently Asked Questions

What is the IUPAC name of CID 174267142?
The IUPAC name of CID 174267142 (CID 174267142) is not available.
What is the SMILES notation for CID 174267142?
The canonical SMILES for CID 174267142 is CC(C)(O)C(C)(C)O[B]c1ccc2c(c1)oc1cc3sccc3cc12.
What is the InChIKey of CID 174267142?
The InChIKey is BNQSOWSMJFKNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BO3S/c1-19(2,22)20(3,4)24-21-13-5-6-14-15-9-12-7-8-25-18(12)11-17(15)23-16(14)10-13/h5-11,22H,1-4H3.
What are the key properties of CID 174267142?
CID 174267142 has a molecular weight of 351.26 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174267142 is sourced from PubChem (CID 174267142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).