[4-bromo-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanol

C15H15BrOS — CID 63835874

IUPAC[4-bromo-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanol
SMILESCc1cccc(CSc2cc(Br)ccc2CO)c1
InChIInChI=1S/C15H15BrOS/c1-11-3-2-4-12(7-11)10-18-15-8-14(16)6-5-13(15)9-17/h2-8,17H,9-10H2,1H3
InChIKeyDIJRLGKDGQWQRV-UHFFFAOYSA-N
MW323.26 g/mol
LogP4.54
Rot. Bonds4

About [4-bromo-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanol

[4-bromo-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanol (PubChem CID 63835874) has the molecular formula C15H15BrOS and a molecular weight of 323.26 g/mol. Its IUPAC name is [4-bromo-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanol.

Molecular Properties

Compound Name[4-bromo-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanol
PubChem CID63835874
Molecular FormulaC15H15BrOS
Molecular Weight323.26 g/mol
Exact Mass322.00
IUPAC Name[4-bromo-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanol
SMILESCc1cccc(CSc2cc(Br)ccc2CO)c1
InChIInChI=1S/C15H15BrOS/c1-11-3-2-4-12(7-11)10-18-15-8-14(16)6-5-13(15)9-17/h2-8,17H,9-10H2,1H3
InChIKeyDIJRLGKDGQWQRV-UHFFFAOYSA-N
XLogP4.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanol?
The IUPAC name of [4-bromo-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanol (CID 63835874) is [4-bromo-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanol.
What is the SMILES notation for [4-bromo-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanol?
The canonical SMILES for [4-bromo-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanol is Cc1cccc(CSc2cc(Br)ccc2CO)c1.
What is the InChIKey of [4-bromo-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanol?
The InChIKey is DIJRLGKDGQWQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrOS/c1-11-3-2-4-12(7-11)10-18-15-8-14(16)6-5-13(15)9-17/h2-8,17H,9-10H2,1H3.
What are the key properties of [4-bromo-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanol?
[4-bromo-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanol has a molecular weight of 323.26 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanol is sourced from PubChem (CID 63835874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).