4-(3-bromopropyl)-3-sulfanylphenol

C9H11BrOS — CID 131168124

IUPAC4-(3-bromopropyl)-3-sulfanylphenol
SMILESOc1ccc(CCCBr)c(S)c1
InChIInChI=1S/C9H11BrOS/c10-5-1-2-7-3-4-8(11)6-9(7)12/h3-4,6,11-12H,1-2,5H2
InChIKeyMSNZBXOGVPPZHR-UHFFFAOYSA-N
MW247.16 g/mol
LogP3.01
Rot. Bonds3

About 4-(3-bromopropyl)-3-sulfanylphenol

4-(3-bromopropyl)-3-sulfanylphenol (PubChem CID 131168124) has the molecular formula C9H11BrOS and a molecular weight of 247.16 g/mol. Its IUPAC name is 4-(3-bromopropyl)-3-sulfanylphenol.

Molecular Properties

Compound Name4-(3-bromopropyl)-3-sulfanylphenol
PubChem CID131168124
Molecular FormulaC9H11BrOS
Molecular Weight247.16 g/mol
Exact Mass245.97
IUPAC Name4-(3-bromopropyl)-3-sulfanylphenol
SMILESOc1ccc(CCCBr)c(S)c1
InChIInChI=1S/C9H11BrOS/c10-5-1-2-7-3-4-8(11)6-9(7)12/h3-4,6,11-12H,1-2,5H2
InChIKeyMSNZBXOGVPPZHR-UHFFFAOYSA-N
XLogP3.01
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromopropyl)-4-(chloromethyl)phenol
CID 131307247
4-bromo-2-(3-bromopropyl)benzenethiol
CID 131117430
2-(3-bromopropyl)-5-chlorophenol
CID 118836469
4-(2-bromoethyl)-3-methylphenol
CID 154476317
2-(3-bromopropyl)-5-(chloromethyl)phenol
CID 131308340
4-bromo-3-(3-bromopropyl)benzenethiol
CID 118817232
3-bromo-4-butylphenol
CID 20571557
[3-bromo-4-(3-bromopropyl)phenyl]methanol
CID 134625359
3-amino-4-(3-hydroxypropyl)phenol
CID 67360717
2-bromo-1-(3-bromopropyl)-4-fluorobenzene
CID 62604582
3-(3-bromopropyl)-2-fluorophenol
CID 131093499
2-butyl-5-methylbenzenethiol
CID 126697745

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopropyl)-3-sulfanylphenol?
The IUPAC name of 4-(3-bromopropyl)-3-sulfanylphenol (CID 131168124) is 4-(3-bromopropyl)-3-sulfanylphenol.
What is the SMILES notation for 4-(3-bromopropyl)-3-sulfanylphenol?
The canonical SMILES for 4-(3-bromopropyl)-3-sulfanylphenol is Oc1ccc(CCCBr)c(S)c1.
What is the InChIKey of 4-(3-bromopropyl)-3-sulfanylphenol?
The InChIKey is MSNZBXOGVPPZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrOS/c10-5-1-2-7-3-4-8(11)6-9(7)12/h3-4,6,11-12H,1-2,5H2.
What are the key properties of 4-(3-bromopropyl)-3-sulfanylphenol?
4-(3-bromopropyl)-3-sulfanylphenol has a molecular weight of 247.16 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropyl)-3-sulfanylphenol is sourced from PubChem (CID 131168124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).