2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane

C18H17BrF6OS — CID 144882526

IUPAC2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane
SMILESCC.OC(c1ccc(CSc2cccc(Br)c2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H11BrF6OS.C2H6/c17-12-2-1-3-13(8-12)25-9-10-4-6-11(7-5-10)14(24,15(18,19)20)16(21,22)23;1-2/h1-8,24H,9H2;1-2H3
InChIKeyRSJRWZVXGSMARA-UHFFFAOYSA-N
MW475.29 g/mol
LogP7.08
Rot. Bonds4

About 2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane

2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane (PubChem CID 144882526) has the molecular formula C18H17BrF6OS and a molecular weight of 475.29 g/mol. Its IUPAC name is 2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane.

Molecular Properties

Compound Name2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane
PubChem CID144882526
Molecular FormulaC18H17BrF6OS
Molecular Weight475.29 g/mol
Exact Mass474.01
IUPAC Name2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane
SMILESCC.OC(c1ccc(CSc2cccc(Br)c2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H11BrF6OS.C2H6/c17-12-2-1-3-13(8-12)25-9-10-4-6-11(7-5-10)14(24,15(18,19)20)16(21,22)23;1-2/h1-8,24H,9H2;1-2H3
InChIKeyRSJRWZVXGSMARA-UHFFFAOYSA-N
XLogP7.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.29
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane?
The IUPAC name of 2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane (CID 144882526) is 2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane.
What is the SMILES notation for 2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane?
The canonical SMILES for 2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane is CC.OC(c1ccc(CSc2cccc(Br)c2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane?
The InChIKey is RSJRWZVXGSMARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF6OS.C2H6/c17-12-2-1-3-13(8-12)25-9-10-4-6-11(7-5-10)14(24,15(18,19)20)16(21,22)23;1-2/h1-8,24H,9H2;1-2H3.
What are the key properties of 2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane?
2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane has a molecular weight of 475.29 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane is sourced from PubChem (CID 144882526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).