CID 174084849

C4H8BO2S- — CID 174084849

IUPAC—
SMILES[B]C(C)(CC)S(=O)[O-]
InChIInChI=1S/C4H9BO2S/c1-3-4(2,5)8(6)7/h3H2,1-2H3,(H,6,7)/p-1
InChIKeyCOUCRNCRCMYXQG-UHFFFAOYSA-M
MW130.98 g/mol
LogP0.16
Rot. Bonds2

About CID 174084849

CID 174084849 (PubChem CID 174084849) has the molecular formula C4H8BO2S- and a molecular weight of 130.98 g/mol.

Molecular Properties

Compound NameCID 174084849
PubChem CID174084849
Molecular FormulaC4H8BO2S-
Molecular Weight130.98 g/mol
Exact Mass131.03
IUPAC Name—
SMILES[B]C(C)(CC)S(=O)[O-]
InChIInChI=1S/C4H9BO2S/c1-3-4(2,5)8(6)7/h3H2,1-2H3,(H,6,7)/p-1
InChIKeyCOUCRNCRCMYXQG-UHFFFAOYSA-M
XLogP0.16
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.98
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-2,2-dimethylpentane-3-sulfinate
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2-methyl-2-[2-methylbutan-2-yl(sulfinato)amino]butane
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propane sulfite
CID 21270602
1,1-diaminoethanesulfinate
CID 90404877
CID 123474410
CID 123474410
sodium 1,1-difluoroethanesulfinate
CID 117065045
2-[ethyl(sulfinato)amino]-2-methylbutane
CID 57321721
CID 87376343
CID 87376343
4-amino-2-methylbutane-2-sulfinate;hydrochloride
CID 146503957
6-[3,7-dimethyloctan-3-yl(sulfinato)amino]-2,6-dimethyloctane
CID 91802071
ethane;trifluoromethanesulfinate
CID 89437311
CID 20601392
CID 20601392

Frequently Asked Questions

What is the IUPAC name of CID 174084849?
The IUPAC name of CID 174084849 (CID 174084849) is not available.
What is the SMILES notation for CID 174084849?
The canonical SMILES for CID 174084849 is [B]C(C)(CC)S(=O)[O-].
What is the InChIKey of CID 174084849?
The InChIKey is COUCRNCRCMYXQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9BO2S/c1-3-4(2,5)8(6)7/h3H2,1-2H3,(H,6,7)/p-1.
What are the key properties of CID 174084849?
CID 174084849 has a molecular weight of 130.98 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174084849 is sourced from PubChem (CID 174084849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).