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

C14H18BrNOS — CID 79136828

IUPAC1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(C(O)c2ccc(Br)s2)C1
InChIInChI=1S/C14H18BrNOS/c1-2-10-4-3-7-14(8-10,9-16)13(17)11-5-6-12(15)18-11/h5-6,10,13,17H,2-4,7-8H2,1H3
InChIKeyYXFHTJFZTSYCAK-UHFFFAOYSA-N
MW328.28 g/mol
LogP4.65
Rot. Bonds3

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

1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile (PubChem CID 79136828) has the molecular formula C14H18BrNOS and a molecular weight of 328.28 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
PubChem CID79136828
Molecular FormulaC14H18BrNOS
Molecular Weight328.28 g/mol
Exact Mass327.03
IUPAC Name1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(C(O)c2ccc(Br)s2)C1
InChIInChI=1S/C14H18BrNOS/c1-2-10-4-3-7-14(8-10,9-16)13(17)11-5-6-12(15)18-11/h5-6,10,13,17H,2-4,7-8H2,1H3
InChIKeyYXFHTJFZTSYCAK-UHFFFAOYSA-N
XLogP4.65
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 54.65
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-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile (CID 79136828) is 1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile is CCC1CCCC(C#N)(C(O)c2ccc(Br)s2)C1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile?
The InChIKey is YXFHTJFZTSYCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNOS/c1-2-10-4-3-7-14(8-10,9-16)13(17)11-5-6-12(15)18-11/h5-6,10,13,17H,2-4,7-8H2,1H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile?
1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile has a molecular weight of 328.28 g/mol, XLogP of 4.65, 3 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-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79136828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).