2-(2-methoxyethylsulfonyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile

C15H27NO3S — CID 64691011

IUPAC2-(2-methoxyethylsulfonyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(S(=O)(=O)CCOC)C1
InChIInChI=1S/C15H27NO3S/c1-5-15(2,3)13-7-6-12(11-16)14(10-13)20(17,18)9-8-19-4/h12-14H,5-10H2,1-4H3
InChIKeyDPTSRSODGINUME-UHFFFAOYSA-N
MW301.45 g/mol
LogP2.79
Rot. Bonds6

About 2-(2-methoxyethylsulfonyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile

2-(2-methoxyethylsulfonyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile (PubChem CID 64691011) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is 2-(2-methoxyethylsulfonyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-methoxyethylsulfonyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
PubChem CID64691011
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Name2-(2-methoxyethylsulfonyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(S(=O)(=O)CCOC)C1
InChIInChI=1S/C15H27NO3S/c1-5-15(2,3)13-7-6-12(11-16)14(10-13)20(17,18)9-8-19-4/h12-14H,5-10H2,1-4H3
InChIKeyDPTSRSODGINUME-UHFFFAOYSA-N
XLogP2.79
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyethoxy)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 43292505
2-(3-methoxypropylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 55259199
4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfonylcyclohexane-1-carbonitrile
CID 64689957
2-[3-methoxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 62985705
2-ethylsulfonylcyclopropane-1-carbonitrile
CID 102568340
4-(2-methylbutan-2-yl)-2-(4-methylpentoxy)cyclohexane-1-carbonitrile
CID 43292743
4-(2-methylbutan-2-yl)-2-prop-2-ynoxycyclohexane-1-carbonitrile
CID 43292800
[2-ethylsulfonyl-4-(2-methylbutan-2-yl)cyclohexyl]methanamine
CID 64696759
[4-(2-methylbutan-2-yl)-2-pentylsulfonylcyclohexyl]methanamine
CID 107766701
2-(3-hydroxybutan-2-ylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 107770648
4-tert-butyl-2-propan-2-ylsulfonylcyclohexane-1-carbonitrile
CID 64691840
2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 43292999

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylsulfonyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 2-(2-methoxyethylsulfonyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile (CID 64691011) is 2-(2-methoxyethylsulfonyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(2-methoxyethylsulfonyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-(2-methoxyethylsulfonyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile is CCC(C)(C)C1CCC(C#N)C(S(=O)(=O)CCOC)C1.
What is the InChIKey of 2-(2-methoxyethylsulfonyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The InChIKey is DPTSRSODGINUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-5-15(2,3)13-7-6-12(11-16)14(10-13)20(17,18)9-8-19-4/h12-14H,5-10H2,1-4H3.
What are the key properties of 2-(2-methoxyethylsulfonyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
2-(2-methoxyethylsulfonyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile has a molecular weight of 301.45 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylsulfonyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 64691011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).