2-[(1-methyl-3H-2,1-benzoxaborol-7-yl)sulfanyl]acetic acid;rutherfordium

C10H11BO3RfS — CID 59515236

IUPAC2-[(1-methyl-3H-2,1-benzoxaborol-7-yl)sulfanyl]acetic acid;rutherfordium
SMILESCB1OCc2cccc(SCC(=O)O)c21.[Rf]
InChIInChI=1S/C10H11BO3S.Rf/c1-11-10-7(5-14-11)3-2-4-8(10)15-6-9(12)13;/h2-4H,5-6H2,1H3,(H,12,13);
InChIKeyQNULXLRMQNWHBU-UHFFFAOYSA-N
MW489.07 g/mol
LogP1.22
Rot. Bonds3

About 2-[(1-methyl-3H-2,1-benzoxaborol-7-yl)sulfanyl]acetic acid;rutherfordium

2-[(1-methyl-3H-2,1-benzoxaborol-7-yl)sulfanyl]acetic acid;rutherfordium (PubChem CID 59515236) has the molecular formula C10H11BO3RfS and a molecular weight of 489.07 g/mol. Its IUPAC name is 2-[(1-methyl-3H-2,1-benzoxaborol-7-yl)sulfanyl]acetic acid;rutherfordium.

Molecular Properties

Compound Name2-[(1-methyl-3H-2,1-benzoxaborol-7-yl)sulfanyl]acetic acid;rutherfordium
PubChem CID59515236
Molecular FormulaC10H11BO3RfS
Molecular Weight489.07 g/mol
Exact Mass489.17
IUPAC Name2-[(1-methyl-3H-2,1-benzoxaborol-7-yl)sulfanyl]acetic acid;rutherfordium
SMILESCB1OCc2cccc(SCC(=O)O)c21.[Rf]
InChIInChI=1S/C10H11BO3S.Rf/c1-11-10-7(5-14-11)3-2-4-8(10)15-6-9(12)13;/h2-4H,5-6H2,1H3,(H,12,13);
InChIKeyQNULXLRMQNWHBU-UHFFFAOYSA-N
XLogP1.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.07
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1-methyl-3H-2,1-benzoxaborol-7-yl)sulfanyl]acetic acid;rutherfordium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(4-isocyanophenyl)sulfanyl-1-methyl-3H-2,1-benzoxaborole
CID 88573562
2-(2-fluorophenyl)sulfanylacetic acid
CID 2740386
3-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)sulfanyl]propan-1-amine
CID 68646376
4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butanoic acid
CID 25131741
[3-(carboxymethylsulfanyl)-2-chlorophenyl]chloranium
CID 163625787
2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetic acid
CID 162663142
2-[[(3R)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-6-yl]sulfanyl]acetic acid
CID 59515218
1-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-5,5-dimethylhexan-3-one
CID 58404065
(E)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-1-phenylprop-2-en-1-one
CID 58403991
2-[[(2Z)-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]acetic acid
CID 177479737
2-(methylamino)acetic acid;methylaminomethanol;1-methyl-3H-2,1-benzoxaborole;bis(1-methyl-2,3-dihydro-1-benzoborole);N'-methylmethanediamine;rutherfordium
CID 158569728
1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]-4-phenylpiperidine
CID 139015644

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-3H-2,1-benzoxaborol-7-yl)sulfanyl]acetic acid;rutherfordium?
The IUPAC name of 2-[(1-methyl-3H-2,1-benzoxaborol-7-yl)sulfanyl]acetic acid;rutherfordium (CID 59515236) is 2-[(1-methyl-3H-2,1-benzoxaborol-7-yl)sulfanyl]acetic acid;rutherfordium.
What is the SMILES notation for 2-[(1-methyl-3H-2,1-benzoxaborol-7-yl)sulfanyl]acetic acid;rutherfordium?
The canonical SMILES for 2-[(1-methyl-3H-2,1-benzoxaborol-7-yl)sulfanyl]acetic acid;rutherfordium is CB1OCc2cccc(SCC(=O)O)c21.[Rf].
What is the InChIKey of 2-[(1-methyl-3H-2,1-benzoxaborol-7-yl)sulfanyl]acetic acid;rutherfordium?
The InChIKey is QNULXLRMQNWHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BO3S.Rf/c1-11-10-7(5-14-11)3-2-4-8(10)15-6-9(12)13;/h2-4H,5-6H2,1H3,(H,12,13);.
What are the key properties of 2-[(1-methyl-3H-2,1-benzoxaborol-7-yl)sulfanyl]acetic acid;rutherfordium?
2-[(1-methyl-3H-2,1-benzoxaborol-7-yl)sulfanyl]acetic acid;rutherfordium has a molecular weight of 489.07 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-3H-2,1-benzoxaborol-7-yl)sulfanyl]acetic acid;rutherfordium is sourced from PubChem (CID 59515236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).