CID 159520608

C12H25BNOS — CID 159520608

IUPAC—
SMILESCC.CC(C)C.CC(C)n1ccsc1=O.[B]
InChIInChI=1S/C6H9NOS.C4H10.C2H6.B/c1-5(2)7-3-4-9-6(7)8;1-4(2)3;1-2;/h3-5H,1-2H3;4H,1-3H3;1-2H3;
InChIKeyBYJFRYMXYZAQPT-UHFFFAOYSA-N
MW242.22 g/mol
LogP3.80
Rot. Bonds1

About CID 159520608

CID 159520608 (PubChem CID 159520608) has the molecular formula C12H25BNOS and a molecular weight of 242.22 g/mol.

Molecular Properties

Compound NameCID 159520608
PubChem CID159520608
Molecular FormulaC12H25BNOS
Molecular Weight242.22 g/mol
Exact Mass242.17
IUPAC Name—
SMILESCC.CC(C)C.CC(C)n1ccsc1=O.[B]
InChIInChI=1S/C6H9NOS.C4H10.C2H6.B/c1-5(2)7-3-4-9-6(7)8;1-4(2)3;1-2;/h3-5H,1-2H3;4H,1-3H3;1-2H3;
InChIKeyBYJFRYMXYZAQPT-UHFFFAOYSA-N
XLogP3.80
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 53.80
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 159520608?
The IUPAC name of CID 159520608 (CID 159520608) is not available.
What is the SMILES notation for CID 159520608?
The canonical SMILES for CID 159520608 is CC.CC(C)C.CC(C)n1ccsc1=O.[B].
What is the InChIKey of CID 159520608?
The InChIKey is BYJFRYMXYZAQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NOS.C4H10.C2H6.B/c1-5(2)7-3-4-9-6(7)8;1-4(2)3;1-2;/h3-5H,1-2H3;4H,1-3H3;1-2H3;.
What are the key properties of CID 159520608?
CID 159520608 has a molecular weight of 242.22 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159520608 is sourced from PubChem (CID 159520608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).