1-phenylethanethiol;hydrobromide

C8H11BrS — CID 173223511

IUPAC1-phenylethanethiol;hydrobromide
SMILESBr.CC(S)c1ccccc1
InChIInChI=1S/C8H10S.BrH/c1-7(9)8-5-3-2-4-6-8;/h2-7,9H,1H3;1H
InChIKeySFIQTSSUVIQTGK-UHFFFAOYSA-N
MW219.15 g/mol
LogP3.26
Rot. Bonds1

About 1-phenylethanethiol;hydrobromide

1-phenylethanethiol;hydrobromide (PubChem CID 173223511) has the molecular formula C8H11BrS and a molecular weight of 219.15 g/mol. Its IUPAC name is 1-phenylethanethiol;hydrobromide.

Molecular Properties

Compound Name1-phenylethanethiol;hydrobromide
PubChem CID173223511
Molecular FormulaC8H11BrS
Molecular Weight219.15 g/mol
Exact Mass217.98
IUPAC Name1-phenylethanethiol;hydrobromide
SMILESBr.CC(S)c1ccccc1
InChIInChI=1S/C8H10S.BrH/c1-7(9)8-5-3-2-4-6-8;/h2-7,9H,1H3;1H
InChIKeySFIQTSSUVIQTGK-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.15
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethanethiol;hydrobromide?
The IUPAC name of 1-phenylethanethiol;hydrobromide (CID 173223511) is 1-phenylethanethiol;hydrobromide.
What is the SMILES notation for 1-phenylethanethiol;hydrobromide?
The canonical SMILES for 1-phenylethanethiol;hydrobromide is Br.CC(S)c1ccccc1.
What is the InChIKey of 1-phenylethanethiol;hydrobromide?
The InChIKey is SFIQTSSUVIQTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S.BrH/c1-7(9)8-5-3-2-4-6-8;/h2-7,9H,1H3;1H.
What are the key properties of 1-phenylethanethiol;hydrobromide?
1-phenylethanethiol;hydrobromide has a molecular weight of 219.15 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethanethiol;hydrobromide is sourced from PubChem (CID 173223511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).