3-(2-bromo-4-methylsulfanylphenyl)propan-1-ol

C10H13BrOS — CID 154110714

IUPAC3-(2-bromo-4-methylsulfanylphenyl)propan-1-ol
SMILESCSc1ccc(CCCO)c(Br)c1
InChIInChI=1S/C10H13BrOS/c1-13-9-5-4-8(3-2-6-12)10(11)7-9/h4-5,7,12H,2-3,6H2,1H3
InChIKeyTZINKMQNKGKMHU-UHFFFAOYSA-N
MW261.18 g/mol
LogP3.10
Rot. Bonds4

About 3-(2-bromo-4-methylsulfanylphenyl)propan-1-ol

3-(2-bromo-4-methylsulfanylphenyl)propan-1-ol (PubChem CID 154110714) has the molecular formula C10H13BrOS and a molecular weight of 261.18 g/mol. Its IUPAC name is 3-(2-bromo-4-methylsulfanylphenyl)propan-1-ol.

Molecular Properties

Compound Name3-(2-bromo-4-methylsulfanylphenyl)propan-1-ol
PubChem CID154110714
Molecular FormulaC10H13BrOS
Molecular Weight261.18 g/mol
Exact Mass259.99
IUPAC Name3-(2-bromo-4-methylsulfanylphenyl)propan-1-ol
SMILESCSc1ccc(CCCO)c(Br)c1
InChIInChI=1S/C10H13BrOS/c1-13-9-5-4-8(3-2-6-12)10(11)7-9/h4-5,7,12H,2-3,6H2,1H3
InChIKeyTZINKMQNKGKMHU-UHFFFAOYSA-N
XLogP3.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylsulfanylphenyl)propan-1-ol?
The IUPAC name of 3-(2-bromo-4-methylsulfanylphenyl)propan-1-ol (CID 154110714) is 3-(2-bromo-4-methylsulfanylphenyl)propan-1-ol.
What is the SMILES notation for 3-(2-bromo-4-methylsulfanylphenyl)propan-1-ol?
The canonical SMILES for 3-(2-bromo-4-methylsulfanylphenyl)propan-1-ol is CSc1ccc(CCCO)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylsulfanylphenyl)propan-1-ol?
The InChIKey is TZINKMQNKGKMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrOS/c1-13-9-5-4-8(3-2-6-12)10(11)7-9/h4-5,7,12H,2-3,6H2,1H3.
What are the key properties of 3-(2-bromo-4-methylsulfanylphenyl)propan-1-ol?
3-(2-bromo-4-methylsulfanylphenyl)propan-1-ol has a molecular weight of 261.18 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylsulfanylphenyl)propan-1-ol is sourced from PubChem (CID 154110714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).