CID 160632580

C8H15BNOS — CID 160632580

IUPAC—
SMILESCC.CC(C)n1ccsc1=O.[B]
InChIInChI=1S/C6H9NOS.C2H6.B/c1-5(2)7-3-4-9-6(7)8;1-2;/h3-5H,1-2H3;1-2H3;
InChIKeyXEPPEFLEXSJZAD-UHFFFAOYSA-N
MW184.09 g/mol
LogP2.14
Rot. Bonds1

About CID 160632580

CID 160632580 (PubChem CID 160632580) has the molecular formula C8H15BNOS and a molecular weight of 184.09 g/mol.

Molecular Properties

Compound NameCID 160632580
PubChem CID160632580
Molecular FormulaC8H15BNOS
Molecular Weight184.09 g/mol
Exact Mass184.10
IUPAC Name—
SMILESCC.CC(C)n1ccsc1=O.[B]
InChIInChI=1S/C6H9NOS.C2H6.B/c1-5(2)7-3-4-9-6(7)8;1-2;/h3-5H,1-2H3;1-2H3;
InChIKeyXEPPEFLEXSJZAD-UHFFFAOYSA-N
XLogP2.14
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.09
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Propan-2-yl-1,3-thiazol-2-one
CID 89103066
CID 159520608
CID 159520608
Ethane;2-methylpropane;3-propan-2-yl-1,3-thiazol-2-one
CID 159650406
S-ethenyl N-ethenyl-N-propan-2-ylcarbamothioate
CID 167191445

Frequently Asked Questions

What is the IUPAC name of CID 160632580?
The IUPAC name of CID 160632580 (CID 160632580) is not available.
What is the SMILES notation for CID 160632580?
The canonical SMILES for CID 160632580 is CC.CC(C)n1ccsc1=O.[B].
What is the InChIKey of CID 160632580?
The InChIKey is XEPPEFLEXSJZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NOS.C2H6.B/c1-5(2)7-3-4-9-6(7)8;1-2;/h3-5H,1-2H3;1-2H3;.
What are the key properties of CID 160632580?
CID 160632580 has a molecular weight of 184.09 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160632580 is sourced from PubChem (CID 160632580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).