trans-(1S,2R)-2-(4-bromo-2,5-dimethylthiophen-3-yl)cyclohexan-1-ol

C12H17BrOS — CID 58667148

IUPACtrans-(1S,2R)-2-(4-bromo-2,5-dimethylthiophen-3-yl)cyclohexan-1-ol
SMILESCc1sc(C)c([C@H]2CCCC[C@@H]2O)c1Br
InChIInChI=1S/C12H17BrOS/c1-7-11(12(13)8(2)15-7)9-5-3-4-6-10(9)14/h9-10,14H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyYMQSGEVOIWUXFG-UWVGGRQHSA-N
MW289.24 g/mol
LogP4.15
Rot. Bonds1

About trans-(1S,2R)-2-(4-bromo-2,5-dimethylthiophen-3-yl)cyclohexan-1-ol

trans-(1S,2R)-2-(4-bromo-2,5-dimethylthiophen-3-yl)cyclohexan-1-ol (PubChem CID 58667148) has the molecular formula C12H17BrOS and a molecular weight of 289.24 g/mol. Its IUPAC name is trans-(1S,2R)-2-(4-bromo-2,5-dimethylthiophen-3-yl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2R)-2-(4-bromo-2,5-dimethylthiophen-3-yl)cyclohexan-1-ol
PubChem CID58667148
Molecular FormulaC12H17BrOS
Molecular Weight289.24 g/mol
Exact Mass288.02
IUPAC Nametrans-(1S,2R)-2-(4-bromo-2,5-dimethylthiophen-3-yl)cyclohexan-1-ol
SMILESCc1sc(C)c([C@H]2CCCC[C@@H]2O)c1Br
InChIInChI=1S/C12H17BrOS/c1-7-11(12(13)8(2)15-7)9-5-3-4-6-10(9)14/h9-10,14H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyYMQSGEVOIWUXFG-UWVGGRQHSA-N
XLogP4.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-(4-bromo-2,5-dimethylthiophen-3-yl)cyclohexan-1-ol?
The IUPAC name of trans-(1S,2R)-2-(4-bromo-2,5-dimethylthiophen-3-yl)cyclohexan-1-ol (CID 58667148) is trans-(1S,2R)-2-(4-bromo-2,5-dimethylthiophen-3-yl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2R)-2-(4-bromo-2,5-dimethylthiophen-3-yl)cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2R)-2-(4-bromo-2,5-dimethylthiophen-3-yl)cyclohexan-1-ol is Cc1sc(C)c([C@H]2CCCC[C@@H]2O)c1Br.
What is the InChIKey of trans-(1S,2R)-2-(4-bromo-2,5-dimethylthiophen-3-yl)cyclohexan-1-ol?
The InChIKey is YMQSGEVOIWUXFG-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H17BrOS/c1-7-11(12(13)8(2)15-7)9-5-3-4-6-10(9)14/h9-10,14H,3-6H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of trans-(1S,2R)-2-(4-bromo-2,5-dimethylthiophen-3-yl)cyclohexan-1-ol?
trans-(1S,2R)-2-(4-bromo-2,5-dimethylthiophen-3-yl)cyclohexan-1-ol has a molecular weight of 289.24 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-(4-bromo-2,5-dimethylthiophen-3-yl)cyclohexan-1-ol is sourced from PubChem (CID 58667148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).