2-bromo-5-propylsulfanylbenzenethiol

C9H11BrS2 — CID 141277040

IUPAC2-bromo-5-propylsulfanylbenzenethiol
SMILESCCCSc1ccc(Br)c(S)c1
InChIInChI=1S/C9H11BrS2/c1-2-5-12-7-3-4-8(10)9(11)6-7/h3-4,6,11H,2,5H2,1H3
InChIKeyLUTVDJIKUMDWKN-UHFFFAOYSA-N
MW263.23 g/mol
LogP4.24
Rot. Bonds3

About 2-bromo-5-propylsulfanylbenzenethiol

2-bromo-5-propylsulfanylbenzenethiol (PubChem CID 141277040) has the molecular formula C9H11BrS2 and a molecular weight of 263.23 g/mol. Its IUPAC name is 2-bromo-5-propylsulfanylbenzenethiol.

Molecular Properties

Compound Name2-bromo-5-propylsulfanylbenzenethiol
PubChem CID141277040
Molecular FormulaC9H11BrS2
Molecular Weight263.23 g/mol
Exact Mass261.95
IUPAC Name2-bromo-5-propylsulfanylbenzenethiol
SMILESCCCSc1ccc(Br)c(S)c1
InChIInChI=1S/C9H11BrS2/c1-2-5-12-7-3-4-8(10)9(11)6-7/h3-4,6,11H,2,5H2,1H3
InChIKeyLUTVDJIKUMDWKN-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-bromo-5-propylsulfanylbenzenethiol?
The IUPAC name of 2-bromo-5-propylsulfanylbenzenethiol (CID 141277040) is 2-bromo-5-propylsulfanylbenzenethiol.
What is the SMILES notation for 2-bromo-5-propylsulfanylbenzenethiol?
The canonical SMILES for 2-bromo-5-propylsulfanylbenzenethiol is CCCSc1ccc(Br)c(S)c1.
What is the InChIKey of 2-bromo-5-propylsulfanylbenzenethiol?
The InChIKey is LUTVDJIKUMDWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrS2/c1-2-5-12-7-3-4-8(10)9(11)6-7/h3-4,6,11H,2,5H2,1H3.
What are the key properties of 2-bromo-5-propylsulfanylbenzenethiol?
2-bromo-5-propylsulfanylbenzenethiol has a molecular weight of 263.23 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-propylsulfanylbenzenethiol is sourced from PubChem (CID 141277040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).