2-(3-hydroxybutan-2-ylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile

C16H29NOS — CID 107770648

IUPAC2-(3-hydroxybutan-2-ylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(SC(C)C(C)O)C1
InChIInChI=1S/C16H29NOS/c1-6-16(4,5)14-8-7-13(10-17)15(9-14)19-12(3)11(2)18/h11-15,18H,6-9H2,1-5H3
InChIKeyHUYCIZWRQUGWEF-UHFFFAOYSA-N
MW283.48 g/mol
LogP4.23
Rot. Bonds5

About 2-(3-hydroxybutan-2-ylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile

2-(3-hydroxybutan-2-ylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile (PubChem CID 107770648) has the molecular formula C16H29NOS and a molecular weight of 283.48 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-ylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-ylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
PubChem CID107770648
Molecular FormulaC16H29NOS
Molecular Weight283.48 g/mol
Exact Mass283.20
IUPAC Name2-(3-hydroxybutan-2-ylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(SC(C)C(C)O)C1
InChIInChI=1S/C16H29NOS/c1-6-16(4,5)14-8-7-13(10-17)15(9-14)19-12(3)11(2)18/h11-15,18H,6-9H2,1-5H3
InChIKeyHUYCIZWRQUGWEF-UHFFFAOYSA-N
XLogP4.23
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-2-(1-hydroxypropan-2-ylsulfanyl)cyclohexane-1-carbonitrile
CID 113373823
2-[2-hydroxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 55060778
2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 43292999
2-(3-methoxypropylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 55259199
4-(2-methylbutan-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile
CID 115382971
4-(2-methylbutan-2-yl)-2-(3-methylphenyl)sulfanylcyclohexane-1-carbonitrile
CID 63538943
4-(2-methylbutan-2-yl)-2-(1-methylimidazol-2-yl)sulfanylcyclohexane-1-carbonitrile
CID 43292981
4-(2-methylbutan-2-yl)-2-(4-methylpentoxy)cyclohexane-1-carbonitrile
CID 43292743
4-(2-methylbutan-2-yl)-2-[methyl(3-methylbutyl)amino]cyclohexane-1-carbonitrile
CID 63513627
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 79376641
4-(2-methylbutan-2-yl)-2-prop-2-ynoxycyclohexane-1-carbonitrile
CID 43292800
2-(2-methoxyethoxy)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 43292505

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-ylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 2-(3-hydroxybutan-2-ylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile (CID 107770648) is 2-(3-hydroxybutan-2-ylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(3-hydroxybutan-2-ylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-(3-hydroxybutan-2-ylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile is CCC(C)(C)C1CCC(C#N)C(SC(C)C(C)O)C1.
What is the InChIKey of 2-(3-hydroxybutan-2-ylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The InChIKey is HUYCIZWRQUGWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NOS/c1-6-16(4,5)14-8-7-13(10-17)15(9-14)19-12(3)11(2)18/h11-15,18H,6-9H2,1-5H3.
What are the key properties of 2-(3-hydroxybutan-2-ylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
2-(3-hydroxybutan-2-ylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile has a molecular weight of 283.48 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-ylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 107770648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).