2-benzyl-1-phenylbut-3-ene-2-thiol;hydrobromide

C17H19BrS — CID 173450691

IUPAC2-benzyl-1-phenylbut-3-ene-2-thiol;hydrobromide
SMILESBr.C=CC(S)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H18S.BrH/c1-2-17(18,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16;/h2-12,18H,1,13-14H2;1H
InChIKeyHUIGUMXEUOKFDK-UHFFFAOYSA-N
MW335.31 g/mol
LogP4.90
Rot. Bonds5

About 2-benzyl-1-phenylbut-3-ene-2-thiol;hydrobromide

2-benzyl-1-phenylbut-3-ene-2-thiol;hydrobromide (PubChem CID 173450691) has the molecular formula C17H19BrS and a molecular weight of 335.31 g/mol. Its IUPAC name is 2-benzyl-1-phenylbut-3-ene-2-thiol;hydrobromide.

Molecular Properties

Compound Name2-benzyl-1-phenylbut-3-ene-2-thiol;hydrobromide
PubChem CID173450691
Molecular FormulaC17H19BrS
Molecular Weight335.31 g/mol
Exact Mass334.04
IUPAC Name2-benzyl-1-phenylbut-3-ene-2-thiol;hydrobromide
SMILESBr.C=CC(S)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H18S.BrH/c1-2-17(18,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16;/h2-12,18H,1,13-14H2;1H
InChIKeyHUIGUMXEUOKFDK-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-phenylbut-3-ene-2-thiol;hydrobromide?
The IUPAC name of 2-benzyl-1-phenylbut-3-ene-2-thiol;hydrobromide (CID 173450691) is 2-benzyl-1-phenylbut-3-ene-2-thiol;hydrobromide.
What is the SMILES notation for 2-benzyl-1-phenylbut-3-ene-2-thiol;hydrobromide?
The canonical SMILES for 2-benzyl-1-phenylbut-3-ene-2-thiol;hydrobromide is Br.C=CC(S)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-phenylbut-3-ene-2-thiol;hydrobromide?
The InChIKey is HUIGUMXEUOKFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18S.BrH/c1-2-17(18,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16;/h2-12,18H,1,13-14H2;1H.
What are the key properties of 2-benzyl-1-phenylbut-3-ene-2-thiol;hydrobromide?
2-benzyl-1-phenylbut-3-ene-2-thiol;hydrobromide has a molecular weight of 335.31 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-phenylbut-3-ene-2-thiol;hydrobromide is sourced from PubChem (CID 173450691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).