2-[3-bromo-4,5-bis(methylsulfanyl)phenyl]propan-2-ol

C11H15BrOS2 — CID 117492252

IUPAC2-[3-bromo-4,5-bis(methylsulfanyl)phenyl]propan-2-ol
SMILESCSc1cc(C(C)(C)O)cc(Br)c1SC
InChIInChI=1S/C11H15BrOS2/c1-11(2,13)7-5-8(12)10(15-4)9(6-7)14-3/h5-6,13H,1-4H3
InChIKeyPGLGGFLNTPIIBR-UHFFFAOYSA-N
MW307.28 g/mol
LogP4.12
Rot. Bonds3

About 2-[3-bromo-4,5-bis(methylsulfanyl)phenyl]propan-2-ol

2-[3-bromo-4,5-bis(methylsulfanyl)phenyl]propan-2-ol (PubChem CID 117492252) has the molecular formula C11H15BrOS2 and a molecular weight of 307.28 g/mol. Its IUPAC name is 2-[3-bromo-4,5-bis(methylsulfanyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-bromo-4,5-bis(methylsulfanyl)phenyl]propan-2-ol
PubChem CID117492252
Molecular FormulaC11H15BrOS2
Molecular Weight307.28 g/mol
Exact Mass305.97
IUPAC Name2-[3-bromo-4,5-bis(methylsulfanyl)phenyl]propan-2-ol
SMILESCSc1cc(C(C)(C)O)cc(Br)c1SC
InChIInChI=1S/C11H15BrOS2/c1-11(2,13)7-5-8(12)10(15-4)9(6-7)14-3/h5-6,13H,1-4H3
InChIKeyPGLGGFLNTPIIBR-UHFFFAOYSA-N
XLogP4.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4,5-bis(methylsulfanyl)phenyl]propan-2-ol?
The IUPAC name of 2-[3-bromo-4,5-bis(methylsulfanyl)phenyl]propan-2-ol (CID 117492252) is 2-[3-bromo-4,5-bis(methylsulfanyl)phenyl]propan-2-ol.
What is the SMILES notation for 2-[3-bromo-4,5-bis(methylsulfanyl)phenyl]propan-2-ol?
The canonical SMILES for 2-[3-bromo-4,5-bis(methylsulfanyl)phenyl]propan-2-ol is CSc1cc(C(C)(C)O)cc(Br)c1SC.
What is the InChIKey of 2-[3-bromo-4,5-bis(methylsulfanyl)phenyl]propan-2-ol?
The InChIKey is PGLGGFLNTPIIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrOS2/c1-11(2,13)7-5-8(12)10(15-4)9(6-7)14-3/h5-6,13H,1-4H3.
What are the key properties of 2-[3-bromo-4,5-bis(methylsulfanyl)phenyl]propan-2-ol?
2-[3-bromo-4,5-bis(methylsulfanyl)phenyl]propan-2-ol has a molecular weight of 307.28 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4,5-bis(methylsulfanyl)phenyl]propan-2-ol is sourced from PubChem (CID 117492252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).