benzenethiol;ethane;ethyl(dimethyl)borane

C12H23BS — CID 90937793

IUPACbenzenethiol;ethane;ethyl(dimethyl)borane
SMILESCC.CCB(C)C.Sc1ccccc1
InChIInChI=1S/C6H6S.C4H11B.C2H6/c7-6-4-2-1-3-5-6;1-4-5(2)3;1-2/h1-5,7H;4H2,1-3H3;1-2H3
InChIKeyHUVHBNHBAHEJCW-UHFFFAOYSA-N
MW210.20 g/mol
LogP4.76
Rot. Bonds1

About benzenethiol;ethane;ethyl(dimethyl)borane

benzenethiol;ethane;ethyl(dimethyl)borane (PubChem CID 90937793) has the molecular formula C12H23BS and a molecular weight of 210.20 g/mol. Its IUPAC name is benzenethiol;ethane;ethyl(dimethyl)borane.

Molecular Properties

Compound Namebenzenethiol;ethane;ethyl(dimethyl)borane
PubChem CID90937793
Molecular FormulaC12H23BS
Molecular Weight210.20 g/mol
Exact Mass210.16
IUPAC Namebenzenethiol;ethane;ethyl(dimethyl)borane
SMILESCC.CCB(C)C.Sc1ccccc1
InChIInChI=1S/C6H6S.C4H11B.C2H6/c7-6-4-2-1-3-5-6;1-4-5(2)3;1-2/h1-5,7H;4H2,1-3H3;1-2H3
InChIKeyHUVHBNHBAHEJCW-UHFFFAOYSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenethiol;ethane;ethyl(dimethyl)borane?
The IUPAC name of benzenethiol;ethane;ethyl(dimethyl)borane (CID 90937793) is benzenethiol;ethane;ethyl(dimethyl)borane.
What is the SMILES notation for benzenethiol;ethane;ethyl(dimethyl)borane?
The canonical SMILES for benzenethiol;ethane;ethyl(dimethyl)borane is CC.CCB(C)C.Sc1ccccc1.
What is the InChIKey of benzenethiol;ethane;ethyl(dimethyl)borane?
The InChIKey is HUVHBNHBAHEJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6S.C4H11B.C2H6/c7-6-4-2-1-3-5-6;1-4-5(2)3;1-2/h1-5,7H;4H2,1-3H3;1-2H3.
What are the key properties of benzenethiol;ethane;ethyl(dimethyl)borane?
benzenethiol;ethane;ethyl(dimethyl)borane has a molecular weight of 210.20 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;ethane;ethyl(dimethyl)borane is sourced from PubChem (CID 90937793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).