CID 174012033

C3H6B2O2S — CID 174012033

IUPAC—
SMILES[B]C(C)(C)S([B])(=O)=O
InChIInChI=1S/C3H6B2O2S/c1-3(2,4)8(5,6)7/h1-2H3
InChIKeyVLOIMCPROXYWLE-UHFFFAOYSA-N
MW127.77 g/mol
LogP-0.61
Rot. Bonds1

About CID 174012033

CID 174012033 (PubChem CID 174012033) has the molecular formula C3H6B2O2S and a molecular weight of 127.77 g/mol.

Molecular Properties

Compound NameCID 174012033
PubChem CID174012033
Molecular FormulaC3H6B2O2S
Molecular Weight127.77 g/mol
Exact Mass128.03
IUPAC Name—
SMILES[B]C(C)(C)S([B])(=O)=O
InChIInChI=1S/C3H6B2O2S/c1-3(2,4)8(5,6)7/h1-2H3
InChIKeyVLOIMCPROXYWLE-UHFFFAOYSA-N
XLogP-0.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.77
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 174012033?
The IUPAC name of CID 174012033 (CID 174012033) is not available.
What is the SMILES notation for CID 174012033?
The canonical SMILES for CID 174012033 is [B]C(C)(C)S([B])(=O)=O.
What is the InChIKey of CID 174012033?
The InChIKey is VLOIMCPROXYWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6B2O2S/c1-3(2,4)8(5,6)7/h1-2H3.
What are the key properties of CID 174012033?
CID 174012033 has a molecular weight of 127.77 g/mol, XLogP of -0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174012033 is sourced from PubChem (CID 174012033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).