4-[(4-bromophenyl)sulfanylmethyl]oxan-4-ol

C12H15BrO2S — CID 156684426

IUPAC4-[(4-bromophenyl)sulfanylmethyl]oxan-4-ol
SMILESOC1(CSc2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C12H15BrO2S/c13-10-1-3-11(4-2-10)16-9-12(14)5-7-15-8-6-12/h1-4,14H,5-9H2
InChIKeyIHKJYHZWISDIKC-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.08
Rot. Bonds3

About 4-[(4-bromophenyl)sulfanylmethyl]oxan-4-ol

4-[(4-bromophenyl)sulfanylmethyl]oxan-4-ol (PubChem CID 156684426) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is 4-[(4-bromophenyl)sulfanylmethyl]oxan-4-ol.

Molecular Properties

Compound Name4-[(4-bromophenyl)sulfanylmethyl]oxan-4-ol
PubChem CID156684426
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name4-[(4-bromophenyl)sulfanylmethyl]oxan-4-ol
SMILESOC1(CSc2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C12H15BrO2S/c13-10-1-3-11(4-2-10)16-9-12(14)5-7-15-8-6-12/h1-4,14H,5-9H2
InChIKeyIHKJYHZWISDIKC-UHFFFAOYSA-N
XLogP3.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)sulfanylmethyl]oxan-4-ol?
The IUPAC name of 4-[(4-bromophenyl)sulfanylmethyl]oxan-4-ol (CID 156684426) is 4-[(4-bromophenyl)sulfanylmethyl]oxan-4-ol.
What is the SMILES notation for 4-[(4-bromophenyl)sulfanylmethyl]oxan-4-ol?
The canonical SMILES for 4-[(4-bromophenyl)sulfanylmethyl]oxan-4-ol is OC1(CSc2ccc(Br)cc2)CCOCC1.
What is the InChIKey of 4-[(4-bromophenyl)sulfanylmethyl]oxan-4-ol?
The InChIKey is IHKJYHZWISDIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c13-10-1-3-11(4-2-10)16-9-12(14)5-7-15-8-6-12/h1-4,14H,5-9H2.
What are the key properties of 4-[(4-bromophenyl)sulfanylmethyl]oxan-4-ol?
4-[(4-bromophenyl)sulfanylmethyl]oxan-4-ol has a molecular weight of 303.22 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)sulfanylmethyl]oxan-4-ol is sourced from PubChem (CID 156684426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).