1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile

C13H16BrNOS — CID 79136557

IUPAC1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(C(O)c2ccc(Br)s2)C1
InChIInChI=1S/C13H16BrNOS/c1-9-3-2-6-13(7-9,8-15)12(16)10-4-5-11(14)17-10/h4-5,9,12,16H,2-3,6-7H2,1H3
InChIKeyAGVCMEGKOTZLAI-UHFFFAOYSA-N
MW314.25 g/mol
LogP4.26
Rot. Bonds2

About 1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile

1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile (PubChem CID 79136557) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
PubChem CID79136557
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(C(O)c2ccc(Br)s2)C1
InChIInChI=1S/C13H16BrNOS/c1-9-3-2-6-13(7-9,8-15)12(16)10-4-5-11(14)17-10/h4-5,9,12,16H,2-3,6-7H2,1H3
InChIKeyAGVCMEGKOTZLAI-UHFFFAOYSA-N
XLogP4.26
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile (CID 79136557) is 1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile is CC1CCCC(C#N)(C(O)c2ccc(Br)s2)C1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile?
The InChIKey is AGVCMEGKOTZLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-9-3-2-6-13(7-9,8-15)12(16)10-4-5-11(14)17-10/h4-5,9,12,16H,2-3,6-7H2,1H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile?
1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile has a molecular weight of 314.25 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79136557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).