CID 68562978

C8H12BO2S — CID 68562978

IUPAC—
SMILESCSc1ccccc1C.O[B]O
InChIInChI=1S/C8H10S.BH2O2/c1-7-5-3-4-6-8(7)9-2;2-1-3/h3-6H,1-2H3;2-3H
InChIKeyWCQINTOCMPVMCQ-UHFFFAOYSA-N
MW183.06 g/mol
LogP1.22
Rot. Bonds1

About CID 68562978

CID 68562978 (PubChem CID 68562978) has the molecular formula C8H12BO2S and a molecular weight of 183.06 g/mol.

Molecular Properties

Compound NameCID 68562978
PubChem CID68562978
Molecular FormulaC8H12BO2S
Molecular Weight183.06 g/mol
Exact Mass183.07
IUPAC Name—
SMILESCSc1ccccc1C.O[B]O
InChIInChI=1S/C8H10S.BH2O2/c1-7-5-3-4-6-8(7)9-2;2-1-3/h3-6H,1-2H3;2-3H
InChIKeyWCQINTOCMPVMCQ-UHFFFAOYSA-N
XLogP1.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.06
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 67709746
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azane;2-methyl-1,3-bis(methylsulfanyl)benzene
CID 18755719
(2-methylsulfanylphenyl)oxidanium
CID 143399169
N-(2-methylsulfanylphenyl)hydroxylamine
CID 166768546
2-methylsulfanylphenol;naphthalene
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3-methyl-4-methylsulfanyl-N,N-diphenylaniline
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Frequently Asked Questions

What is the IUPAC name of CID 68562978?
The IUPAC name of CID 68562978 (CID 68562978) is not available.
What is the SMILES notation for CID 68562978?
The canonical SMILES for CID 68562978 is CSc1ccccc1C.O[B]O.
What is the InChIKey of CID 68562978?
The InChIKey is WCQINTOCMPVMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S.BH2O2/c1-7-5-3-4-6-8(7)9-2;2-1-3/h3-6H,1-2H3;2-3H.
What are the key properties of CID 68562978?
CID 68562978 has a molecular weight of 183.06 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68562978 is sourced from PubChem (CID 68562978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).