2-[(3-methylphenyl)methylsulfinyl]cycloheptane-1-carbonitrile

C16H21NOS — CID 64690852

IUPAC2-[(3-methylphenyl)methylsulfinyl]cycloheptane-1-carbonitrile
SMILESCc1cccc(CS(=O)C2CCCCCC2C#N)c1
InChIInChI=1S/C16H21NOS/c1-13-6-5-7-14(10-13)12-19(18)16-9-4-2-3-8-15(16)11-17/h5-7,10,15-16H,2-4,8-9,12H2,1H3
InChIKeyZZNQANDMNXXSSX-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.72
Rot. Bonds3

About 2-[(3-methylphenyl)methylsulfinyl]cycloheptane-1-carbonitrile

2-[(3-methylphenyl)methylsulfinyl]cycloheptane-1-carbonitrile (PubChem CID 64690852) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfinyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfinyl]cycloheptane-1-carbonitrile
PubChem CID64690852
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name2-[(3-methylphenyl)methylsulfinyl]cycloheptane-1-carbonitrile
SMILESCc1cccc(CS(=O)C2CCCCCC2C#N)c1
InChIInChI=1S/C16H21NOS/c1-13-6-5-7-14(10-13)12-19(18)16-9-4-2-3-8-15(16)11-17/h5-7,10,15-16H,2-4,8-9,12H2,1H3
InChIKeyZZNQANDMNXXSSX-UHFFFAOYSA-N
XLogP3.72
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-2-[(3-methylphenyl)methylsulfinyl]cyclohexan-1-amine
CID 64658404
3-(cyclopentylsulfinylmethyl)benzonitrile
CID 63791036
2-(3-chlorophenyl)sulfinylcycloheptane-1-carbonitrile
CID 64690847
2-propylsulfinylcyclopentane-1-carbonitrile
CID 64690280
2-benzylsulfinyl-N-methylcyclooctan-1-amine
CID 64658739
2-(2-methylpropylsulfinyl)cyclopentane-1-carbonitrile
CID 64691339
3,5-dimethyl-2-[(3-methylphenyl)methylsulfinyl]cyclohexan-1-amine
CID 64753480
2-[4-(3-methylphenyl)piperazin-1-yl]cyclohexane-1-carbonitrile
CID 43291657
2-benzylsulfinylcyclohexan-1-amine
CID 64660290
N-cyclohexyl-2-(3-methylphenyl)acetamide
CID 6467373
2-(4-fluorophenyl)sulfinylcycloheptane-1-carbonitrile
CID 64691072
2-(2,3-dihydro-1H-inden-5-ylsulfinyl)cycloheptane-1-carbonitrile
CID 64691096

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfinyl]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[(3-methylphenyl)methylsulfinyl]cycloheptane-1-carbonitrile (CID 64690852) is 2-[(3-methylphenyl)methylsulfinyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfinyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfinyl]cycloheptane-1-carbonitrile is Cc1cccc(CS(=O)C2CCCCCC2C#N)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfinyl]cycloheptane-1-carbonitrile?
The InChIKey is ZZNQANDMNXXSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS/c1-13-6-5-7-14(10-13)12-19(18)16-9-4-2-3-8-15(16)11-17/h5-7,10,15-16H,2-4,8-9,12H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methylsulfinyl]cycloheptane-1-carbonitrile?
2-[(3-methylphenyl)methylsulfinyl]cycloheptane-1-carbonitrile has a molecular weight of 275.42 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfinyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 64690852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).