methyl 4-methylboranyl-4-phenylsulfanylbutanoate

C12H17BO2S — CID 142153831

IUPACmethyl 4-methylboranyl-4-phenylsulfanylbutanoate
SMILESCBC(CCC(=O)OC)Sc1ccccc1
InChIInChI=1S/C12H17BO2S/c1-13-11(8-9-12(14)15-2)16-10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3
InChIKeyHCUKOJILIZKTEA-UHFFFAOYSA-N
MW236.15 g/mol
LogP2.54
Rot. Bonds6

About methyl 4-methylboranyl-4-phenylsulfanylbutanoate

methyl 4-methylboranyl-4-phenylsulfanylbutanoate (PubChem CID 142153831) has the molecular formula C12H17BO2S and a molecular weight of 236.15 g/mol. Its IUPAC name is methyl 4-methylboranyl-4-phenylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-methylboranyl-4-phenylsulfanylbutanoate
PubChem CID142153831
Molecular FormulaC12H17BO2S
Molecular Weight236.15 g/mol
Exact Mass236.10
IUPAC Namemethyl 4-methylboranyl-4-phenylsulfanylbutanoate
SMILESCBC(CCC(=O)OC)Sc1ccccc1
InChIInChI=1S/C12H17BO2S/c1-13-11(8-9-12(14)15-2)16-10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3
InChIKeyHCUKOJILIZKTEA-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 52.54
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

Methyl 2-(phenylsulfinyl)acetate
CID 84191
3-(Phenylthio)propanoic acid
CID 222492
17277-58-6
CID 123375
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
4-(Phenylthio)butanoic acid
CID 97324
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
2-(Phenylsulfanyl)propanoic acid
CID 271499
Ethyl Fluoro(phenylthio)acetate
CID 11148583
3-Methyl-2-(phenylsulfanyl)butanoic acid
CID 15555177
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Methyl-4-(phenylthio)butanoate
CID 12718409

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylboranyl-4-phenylsulfanylbutanoate?
The IUPAC name of methyl 4-methylboranyl-4-phenylsulfanylbutanoate (CID 142153831) is methyl 4-methylboranyl-4-phenylsulfanylbutanoate.
What is the SMILES notation for methyl 4-methylboranyl-4-phenylsulfanylbutanoate?
The canonical SMILES for methyl 4-methylboranyl-4-phenylsulfanylbutanoate is CBC(CCC(=O)OC)Sc1ccccc1.
What is the InChIKey of methyl 4-methylboranyl-4-phenylsulfanylbutanoate?
The InChIKey is HCUKOJILIZKTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO2S/c1-13-11(8-9-12(14)15-2)16-10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3.
What are the key properties of methyl 4-methylboranyl-4-phenylsulfanylbutanoate?
methyl 4-methylboranyl-4-phenylsulfanylbutanoate has a molecular weight of 236.15 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylboranyl-4-phenylsulfanylbutanoate is sourced from PubChem (CID 142153831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).