1-(4-bromophenyl)sulfanyl-3-(oxan-4-yl)propan-2-ol

C14H19BrO2S — CID 66054289

IUPAC1-(4-bromophenyl)sulfanyl-3-(oxan-4-yl)propan-2-ol
SMILESOC(CSc1ccc(Br)cc1)CC1CCOCC1
InChIInChI=1S/C14H19BrO2S/c15-12-1-3-14(4-2-12)18-10-13(16)9-11-5-7-17-8-6-11/h1-4,11,13,16H,5-10H2
InChIKeyJQCLSJMHYBFSPL-UHFFFAOYSA-N
MW331.27 g/mol
LogP3.72
Rot. Bonds5

About 1-(4-bromophenyl)sulfanyl-3-(oxan-4-yl)propan-2-ol

1-(4-bromophenyl)sulfanyl-3-(oxan-4-yl)propan-2-ol (PubChem CID 66054289) has the molecular formula C14H19BrO2S and a molecular weight of 331.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanyl-3-(oxan-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanyl-3-(oxan-4-yl)propan-2-ol
PubChem CID66054289
Molecular FormulaC14H19BrO2S
Molecular Weight331.27 g/mol
Exact Mass330.03
IUPAC Name1-(4-bromophenyl)sulfanyl-3-(oxan-4-yl)propan-2-ol
SMILESOC(CSc1ccc(Br)cc1)CC1CCOCC1
InChIInChI=1S/C14H19BrO2S/c15-12-1-3-14(4-2-12)18-10-13(16)9-11-5-7-17-8-6-11/h1-4,11,13,16H,5-10H2
InChIKeyJQCLSJMHYBFSPL-UHFFFAOYSA-N
XLogP3.72
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanyl-3-(oxan-4-yl)propan-2-ol?
The IUPAC name of 1-(4-bromophenyl)sulfanyl-3-(oxan-4-yl)propan-2-ol (CID 66054289) is 1-(4-bromophenyl)sulfanyl-3-(oxan-4-yl)propan-2-ol.
What is the SMILES notation for 1-(4-bromophenyl)sulfanyl-3-(oxan-4-yl)propan-2-ol?
The canonical SMILES for 1-(4-bromophenyl)sulfanyl-3-(oxan-4-yl)propan-2-ol is OC(CSc1ccc(Br)cc1)CC1CCOCC1.
What is the InChIKey of 1-(4-bromophenyl)sulfanyl-3-(oxan-4-yl)propan-2-ol?
The InChIKey is JQCLSJMHYBFSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2S/c15-12-1-3-14(4-2-12)18-10-13(16)9-11-5-7-17-8-6-11/h1-4,11,13,16H,5-10H2.
What are the key properties of 1-(4-bromophenyl)sulfanyl-3-(oxan-4-yl)propan-2-ol?
1-(4-bromophenyl)sulfanyl-3-(oxan-4-yl)propan-2-ol has a molecular weight of 331.27 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanyl-3-(oxan-4-yl)propan-2-ol is sourced from PubChem (CID 66054289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).