CID 163834980

C9H11BNO2S — CID 163834980

IUPAC—
SMILESC[B]c1cnc(C(=O)O)c(SCC)c1
InChIInChI=1S/C9H11BNO2S/c1-3-14-7-4-6(10-2)5-11-8(7)9(12)13/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyPAYYDVSYNBACTE-UHFFFAOYSA-N
MW208.07 g/mol
LogP1.27
Rot. Bonds4

About CID 163834980

CID 163834980 (PubChem CID 163834980) has the molecular formula C9H11BNO2S and a molecular weight of 208.07 g/mol.

Molecular Properties

Compound NameCID 163834980
PubChem CID163834980
Molecular FormulaC9H11BNO2S
Molecular Weight208.07 g/mol
Exact Mass208.06
IUPAC Name—
SMILESC[B]c1cnc(C(=O)O)c(SCC)c1
InChIInChI=1S/C9H11BNO2S/c1-3-14-7-4-6(10-2)5-11-8(7)9(12)13/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyPAYYDVSYNBACTE-UHFFFAOYSA-N
XLogP1.27
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.07
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-cyanobutyl)-3-ethylsulfanylpyridine-2-carboxylic acid
CID 163238975
6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid
CID 122462154
1-(3-ethylsulfanyl-5-pyrimidin-2-yl-2-pyridinyl)ethanone
CID 121320656
3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carbohydrazide
CID 118392765
5-bromo-3-ethylsulfanyl-N-methoxy-N-methylpyridine-2-carboxamide
CID 121320697
ethyl 3-ethylsulfanyl-5-(methoxymethoxy)pyridine-2-carboxylate
CID 135319653
methyl 3-ethylsulfanyl-5-(1,2-oxazol-4-yl)pyridine-2-carboxylate
CID 170424255
5-[(1S)-1-aminopropyl]-3-bromopyridine-2-carboxylic acid
CID 130642185
5-[(1R)-1-aminopropyl]-3-fluoropyridine-2-carboxylic acid
CID 131052205
4-ethylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid
CID 81053869
methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate
CID 134466850
4-bromo-3-ethylsulfanylpyridine-2-carboxylic acid
CID 151472066

Frequently Asked Questions

What is the IUPAC name of CID 163834980?
The IUPAC name of CID 163834980 (CID 163834980) is not available.
What is the SMILES notation for CID 163834980?
The canonical SMILES for CID 163834980 is C[B]c1cnc(C(=O)O)c(SCC)c1.
What is the InChIKey of CID 163834980?
The InChIKey is PAYYDVSYNBACTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BNO2S/c1-3-14-7-4-6(10-2)5-11-8(7)9(12)13/h4-5H,3H2,1-2H3,(H,12,13).
What are the key properties of CID 163834980?
CID 163834980 has a molecular weight of 208.07 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163834980 is sourced from PubChem (CID 163834980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).