3-bromo-4-(sulfanylmethyl)phenol

C7H7BrOS — CID 117219908

IUPAC3-bromo-4-(sulfanylmethyl)phenol
SMILESOc1ccc(CS)c(Br)c1
InChIInChI=1S/C7H7BrOS/c8-7-3-6(9)2-1-5(7)4-10/h1-3,9-10H,4H2
InChIKeyAJTLKULFYWRSRR-UHFFFAOYSA-N
MW219.10 g/mol
LogP2.58
Rot. Bonds1

About 3-bromo-4-(sulfanylmethyl)phenol

3-bromo-4-(sulfanylmethyl)phenol (PubChem CID 117219908) has the molecular formula C7H7BrOS and a molecular weight of 219.10 g/mol. Its IUPAC name is 3-bromo-4-(sulfanylmethyl)phenol.

Molecular Properties

Compound Name3-bromo-4-(sulfanylmethyl)phenol
PubChem CID117219908
Molecular FormulaC7H7BrOS
Molecular Weight219.10 g/mol
Exact Mass217.94
IUPAC Name3-bromo-4-(sulfanylmethyl)phenol
SMILESOc1ccc(CS)c(Br)c1
InChIInChI=1S/C7H7BrOS/c8-7-3-6(9)2-1-5(7)4-10/h1-3,9-10H,4H2
InChIKeyAJTLKULFYWRSRR-UHFFFAOYSA-N
XLogP2.58
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.10
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(hydroxymethyl)phenol
CID 54447662
4-(sulfanylmethyl)benzene-1,3-diol
CID 57214402
3-amino-4-(sulfanylmethyl)phenol
CID 117221455
3-bromo-4-butylphenol
CID 20571557
3-bromo-4-(ethoxymethyl)phenol
CID 117219830
1-bromo-3-(2-bromo-4-hydroxyphenyl)propan-2-one
CID 131190700
3-methylsulfanyl-4-(sulfanylmethyl)phenol
CID 135196113
2-(2-bromo-4-hydroxyphenyl)-N-methoxy-N-methylacetamide
CID 86666324
2-(2-bromo-5-hydroxyphenyl)acetic acid
CID 57257821
4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol
CID 28984202
3-bromo-4-(difluoromethyl)phenol
CID 84688064
3-bromo-4-(2,3-dihydroindol-1-ylmethyl)phenol
CID 117219224

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(sulfanylmethyl)phenol?
The IUPAC name of 3-bromo-4-(sulfanylmethyl)phenol (CID 117219908) is 3-bromo-4-(sulfanylmethyl)phenol.
What is the SMILES notation for 3-bromo-4-(sulfanylmethyl)phenol?
The canonical SMILES for 3-bromo-4-(sulfanylmethyl)phenol is Oc1ccc(CS)c(Br)c1.
What is the InChIKey of 3-bromo-4-(sulfanylmethyl)phenol?
The InChIKey is AJTLKULFYWRSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrOS/c8-7-3-6(9)2-1-5(7)4-10/h1-3,9-10H,4H2.
What are the key properties of 3-bromo-4-(sulfanylmethyl)phenol?
3-bromo-4-(sulfanylmethyl)phenol has a molecular weight of 219.10 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(sulfanylmethyl)phenol is sourced from PubChem (CID 117219908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).