dimethyl-[4-(phenylsulfanylmethyl)phenyl]borane;methane

C16H21BS — CID 158714978

IUPACdimethyl-[4-(phenylsulfanylmethyl)phenyl]borane;methane
SMILESC.CB(C)c1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C15H17BS.CH4/c1-16(2)14-10-8-13(9-11-14)12-17-15-6-4-3-5-7-15;/h3-11H,12H2,1-2H3;1H4
InChIKeyIJEUWNOELBJTLW-UHFFFAOYSA-N
MW256.22 g/mol
LogP4.58
Rot. Bonds4

About dimethyl-[4-(phenylsulfanylmethyl)phenyl]borane;methane

dimethyl-[4-(phenylsulfanylmethyl)phenyl]borane;methane (PubChem CID 158714978) has the molecular formula C16H21BS and a molecular weight of 256.22 g/mol. Its IUPAC name is dimethyl-[4-(phenylsulfanylmethyl)phenyl]borane;methane.

Molecular Properties

Compound Namedimethyl-[4-(phenylsulfanylmethyl)phenyl]borane;methane
PubChem CID158714978
Molecular FormulaC16H21BS
Molecular Weight256.22 g/mol
Exact Mass256.15
IUPAC Namedimethyl-[4-(phenylsulfanylmethyl)phenyl]borane;methane
SMILESC.CB(C)c1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C15H17BS.CH4/c1-16(2)14-10-8-13(9-11-14)12-17-15-6-4-3-5-7-15;/h3-11H,12H2,1-2H3;1H4
InChIKeyIJEUWNOELBJTLW-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 dimethyl-[4-(phenylsulfanylmethyl)phenyl]borane;methane?
The IUPAC name of dimethyl-[4-(phenylsulfanylmethyl)phenyl]borane;methane (CID 158714978) is dimethyl-[4-(phenylsulfanylmethyl)phenyl]borane;methane.
What is the SMILES notation for dimethyl-[4-(phenylsulfanylmethyl)phenyl]borane;methane?
The canonical SMILES for dimethyl-[4-(phenylsulfanylmethyl)phenyl]borane;methane is C.CB(C)c1ccc(CSc2ccccc2)cc1.
What is the InChIKey of dimethyl-[4-(phenylsulfanylmethyl)phenyl]borane;methane?
The InChIKey is IJEUWNOELBJTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BS.CH4/c1-16(2)14-10-8-13(9-11-14)12-17-15-6-4-3-5-7-15;/h3-11H,12H2,1-2H3;1H4.
What are the key properties of dimethyl-[4-(phenylsulfanylmethyl)phenyl]borane;methane?
dimethyl-[4-(phenylsulfanylmethyl)phenyl]borane;methane has a molecular weight of 256.22 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[4-(phenylsulfanylmethyl)phenyl]borane;methane is sourced from PubChem (CID 158714978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).