(4-benzylsulfanyl-3-bromophenyl)methanol

C14H13BrOS — CID 114063168

IUPAC(4-benzylsulfanyl-3-bromophenyl)methanol
SMILESOCc1ccc(SCc2ccccc2)c(Br)c1
InChIInChI=1S/C14H13BrOS/c15-13-8-12(9-16)6-7-14(13)17-10-11-4-2-1-3-5-11/h1-8,16H,9-10H2
InChIKeyPTMRPXGAJIRVBR-UHFFFAOYSA-N
MW309.23 g/mol
LogP4.23
Rot. Bonds4

About (4-benzylsulfanyl-3-bromophenyl)methanol

(4-benzylsulfanyl-3-bromophenyl)methanol (PubChem CID 114063168) has the molecular formula C14H13BrOS and a molecular weight of 309.23 g/mol. Its IUPAC name is (4-benzylsulfanyl-3-bromophenyl)methanol.

Molecular Properties

Compound Name(4-benzylsulfanyl-3-bromophenyl)methanol
PubChem CID114063168
Molecular FormulaC14H13BrOS
Molecular Weight309.23 g/mol
Exact Mass307.99
IUPAC Name(4-benzylsulfanyl-3-bromophenyl)methanol
SMILESOCc1ccc(SCc2ccccc2)c(Br)c1
InChIInChI=1S/C14H13BrOS/c15-13-8-12(9-16)6-7-14(13)17-10-11-4-2-1-3-5-11/h1-8,16H,9-10H2
InChIKeyPTMRPXGAJIRVBR-UHFFFAOYSA-N
XLogP4.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfanyl-3-bromophenyl)methanol?
The IUPAC name of (4-benzylsulfanyl-3-bromophenyl)methanol (CID 114063168) is (4-benzylsulfanyl-3-bromophenyl)methanol.
What is the SMILES notation for (4-benzylsulfanyl-3-bromophenyl)methanol?
The canonical SMILES for (4-benzylsulfanyl-3-bromophenyl)methanol is OCc1ccc(SCc2ccccc2)c(Br)c1.
What is the InChIKey of (4-benzylsulfanyl-3-bromophenyl)methanol?
The InChIKey is PTMRPXGAJIRVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrOS/c15-13-8-12(9-16)6-7-14(13)17-10-11-4-2-1-3-5-11/h1-8,16H,9-10H2.
What are the key properties of (4-benzylsulfanyl-3-bromophenyl)methanol?
(4-benzylsulfanyl-3-bromophenyl)methanol has a molecular weight of 309.23 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfanyl-3-bromophenyl)methanol is sourced from PubChem (CID 114063168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).