trans-(1S,2S)-2-(3-bromophenyl)sulfanylcyclohexan-1-ol

C12H15BrOS — CID 67808949

IUPACtrans-(1S,2S)-2-(3-bromophenyl)sulfanylcyclohexan-1-ol
SMILESO[C@H]1CCCC[C@@H]1Sc1cccc(Br)c1
InChIInChI=1S/C12H15BrOS/c13-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)14/h3-5,8,11-12,14H,1-2,6-7H2/t11-,12-/m0/s1
InChIKeyAZROFPSOCZROIW-RYUDHWBXSA-N
MW287.22 g/mol
LogP3.84
Rot. Bonds2

About trans-(1S,2S)-2-(3-bromophenyl)sulfanylcyclohexan-1-ol

trans-(1S,2S)-2-(3-bromophenyl)sulfanylcyclohexan-1-ol (PubChem CID 67808949) has the molecular formula C12H15BrOS and a molecular weight of 287.22 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-bromophenyl)sulfanylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-bromophenyl)sulfanylcyclohexan-1-ol
PubChem CID67808949
Molecular FormulaC12H15BrOS
Molecular Weight287.22 g/mol
Exact Mass286.00
IUPAC Nametrans-(1S,2S)-2-(3-bromophenyl)sulfanylcyclohexan-1-ol
SMILESO[C@H]1CCCC[C@@H]1Sc1cccc(Br)c1
InChIInChI=1S/C12H15BrOS/c13-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)14/h3-5,8,11-12,14H,1-2,6-7H2/t11-,12-/m0/s1
InChIKeyAZROFPSOCZROIW-RYUDHWBXSA-N
XLogP3.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-bromophenyl)sulfanylcyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-(3-bromophenyl)sulfanylcyclohexan-1-ol (CID 67808949) is trans-(1S,2S)-2-(3-bromophenyl)sulfanylcyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-(3-bromophenyl)sulfanylcyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-(3-bromophenyl)sulfanylcyclohexan-1-ol is O[C@H]1CCCC[C@@H]1Sc1cccc(Br)c1.
What is the InChIKey of trans-(1S,2S)-2-(3-bromophenyl)sulfanylcyclohexan-1-ol?
The InChIKey is AZROFPSOCZROIW-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H15BrOS/c13-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)14/h3-5,8,11-12,14H,1-2,6-7H2/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(3-bromophenyl)sulfanylcyclohexan-1-ol?
trans-(1S,2S)-2-(3-bromophenyl)sulfanylcyclohexan-1-ol has a molecular weight of 287.22 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3-bromophenyl)sulfanylcyclohexan-1-ol is sourced from PubChem (CID 67808949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).