2-(3-methoxypropylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile

C16H29NOS — CID 55259199

IUPAC2-(3-methoxypropylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(SCCCOC)C1
InChIInChI=1S/C16H29NOS/c1-5-16(2,3)14-8-7-13(12-17)15(11-14)19-10-6-9-18-4/h13-15H,5-11H2,1-4H3
InChIKeyGGPQBKIOMJGIGB-UHFFFAOYSA-N
MW283.48 g/mol
LogP4.50
Rot. Bonds7

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

2-(3-methoxypropylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile (PubChem CID 55259199) has the molecular formula C16H29NOS and a molecular weight of 283.48 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(3-methoxypropylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
PubChem CID55259199
Molecular FormulaC16H29NOS
Molecular Weight283.48 g/mol
Exact Mass283.20
IUPAC Name2-(3-methoxypropylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(SCCCOC)C1
InChIInChI=1S/C16H29NOS/c1-5-16(2,3)14-8-7-13(12-17)15(11-14)19-10-6-9-18-4/h13-15H,5-11H2,1-4H3
InChIKeyGGPQBKIOMJGIGB-UHFFFAOYSA-N
XLogP4.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-methoxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 62985705
2-(2-methoxyethoxy)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 43292505
2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 43292999
2-(2-methoxyethylsulfonyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 64691011
4-ethyl-2-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile
CID 43446086
2-(3-hydroxybutan-2-ylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 107770648
2-(2-methoxyethylsulfanyl)-4-(2-methylbutan-2-yl)-N-propylcyclohexan-1-amine
CID 64613470
4-(2-methylbutan-2-yl)-2-(4-methylpentoxy)cyclohexane-1-carbonitrile
CID 43292743
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
2-(3-hydroxypropylsulfanyl)-4-methylcyclohexane-1-carbonitrile
CID 66113401
4-(2-methylbutan-2-yl)-2-(1-methylimidazol-2-yl)sulfanylcyclohexane-1-carbonitrile
CID 43292981

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 2-(3-methoxypropylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile (CID 55259199) is 2-(3-methoxypropylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(3-methoxypropylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-(3-methoxypropylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile is CCC(C)(C)C1CCC(C#N)C(SCCCOC)C1.
What is the InChIKey of 2-(3-methoxypropylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The InChIKey is GGPQBKIOMJGIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NOS/c1-5-16(2,3)14-8-7-13(12-17)15(11-14)19-10-6-9-18-4/h13-15H,5-11H2,1-4H3.
What are the key properties of 2-(3-methoxypropylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
2-(3-methoxypropylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile has a molecular weight of 283.48 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 55259199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).