2-[(2-methylphenyl)methylsulfanyl]cycloheptane-1-carbonitrile

C16H21NS — CID 62769994

IUPAC2-[(2-methylphenyl)methylsulfanyl]cycloheptane-1-carbonitrile
SMILESCc1ccccc1CSC1CCCCCC1C#N
InChIInChI=1S/C16H21NS/c1-13-7-5-6-9-15(13)12-18-16-10-4-2-3-8-14(16)11-17/h5-7,9,14,16H,2-4,8,10,12H2,1H3
InChIKeyHCEVSCUECWXOAD-UHFFFAOYSA-N
MW259.42 g/mol
LogP4.70
Rot. Bonds3

About 2-[(2-methylphenyl)methylsulfanyl]cycloheptane-1-carbonitrile

2-[(2-methylphenyl)methylsulfanyl]cycloheptane-1-carbonitrile (PubChem CID 62769994) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylsulfanyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylsulfanyl]cycloheptane-1-carbonitrile
PubChem CID62769994
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC Name2-[(2-methylphenyl)methylsulfanyl]cycloheptane-1-carbonitrile
SMILESCc1ccccc1CSC1CCCCCC1C#N
InChIInChI=1S/C16H21NS/c1-13-7-5-6-9-15(13)12-18-16-10-4-2-3-8-14(16)11-17/h5-7,9,14,16H,2-4,8,10,12H2,1H3
InChIKeyHCEVSCUECWXOAD-UHFFFAOYSA-N
XLogP4.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-Methylbenzyl thiocyanate
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2-Cyanothio-3-(4-methylphenyl)propanenitrile
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CID 12630929
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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]cycloheptane-1-carbonitrile (CID 62769994) is 2-[(2-methylphenyl)methylsulfanyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[(2-methylphenyl)methylsulfanyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[(2-methylphenyl)methylsulfanyl]cycloheptane-1-carbonitrile is Cc1ccccc1CSC1CCCCCC1C#N.
What is the InChIKey of 2-[(2-methylphenyl)methylsulfanyl]cycloheptane-1-carbonitrile?
The InChIKey is HCEVSCUECWXOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS/c1-13-7-5-6-9-15(13)12-18-16-10-4-2-3-8-14(16)11-17/h5-7,9,14,16H,2-4,8,10,12H2,1H3.
What are the key properties of 2-[(2-methylphenyl)methylsulfanyl]cycloheptane-1-carbonitrile?
2-[(2-methylphenyl)methylsulfanyl]cycloheptane-1-carbonitrile has a molecular weight of 259.42 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylsulfanyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 62769994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).