2-[(2,6-dimethylphenyl)methyl]thiolane-2-carbonitrile

C14H17NS — CID 83173743

IUPAC2-[(2,6-dimethylphenyl)methyl]thiolane-2-carbonitrile
SMILESCc1cccc(C)c1CC1(C#N)CCCS1
InChIInChI=1S/C14H17NS/c1-11-5-3-6-12(2)13(11)9-14(10-15)7-4-8-16-14/h3,5-6H,4,7-9H2,1-2H3
InChIKeyNDJKVKCUXISKEM-UHFFFAOYSA-N
MW231.36 g/mol
LogP3.64
Rot. Bonds2

About 2-[(2,6-dimethylphenyl)methyl]thiolane-2-carbonitrile

2-[(2,6-dimethylphenyl)methyl]thiolane-2-carbonitrile (PubChem CID 83173743) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-[(2,6-dimethylphenyl)methyl]thiolane-2-carbonitrile.

Molecular Properties

Compound Name2-[(2,6-dimethylphenyl)methyl]thiolane-2-carbonitrile
PubChem CID83173743
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC Name2-[(2,6-dimethylphenyl)methyl]thiolane-2-carbonitrile
SMILESCc1cccc(C)c1CC1(C#N)CCCS1
InChIInChI=1S/C14H17NS/c1-11-5-3-6-12(2)13(11)9-14(10-15)7-4-8-16-14/h3,5-6H,4,7-9H2,1-2H3
InChIKeyNDJKVKCUXISKEM-UHFFFAOYSA-N
XLogP3.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylphenyl)methyl]thiolane-2-carbonitrile?
The IUPAC name of 2-[(2,6-dimethylphenyl)methyl]thiolane-2-carbonitrile (CID 83173743) is 2-[(2,6-dimethylphenyl)methyl]thiolane-2-carbonitrile.
What is the SMILES notation for 2-[(2,6-dimethylphenyl)methyl]thiolane-2-carbonitrile?
The canonical SMILES for 2-[(2,6-dimethylphenyl)methyl]thiolane-2-carbonitrile is Cc1cccc(C)c1CC1(C#N)CCCS1.
What is the InChIKey of 2-[(2,6-dimethylphenyl)methyl]thiolane-2-carbonitrile?
The InChIKey is NDJKVKCUXISKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NS/c1-11-5-3-6-12(2)13(11)9-14(10-15)7-4-8-16-14/h3,5-6H,4,7-9H2,1-2H3.
What are the key properties of 2-[(2,6-dimethylphenyl)methyl]thiolane-2-carbonitrile?
2-[(2,6-dimethylphenyl)methyl]thiolane-2-carbonitrile has a molecular weight of 231.36 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylphenyl)methyl]thiolane-2-carbonitrile is sourced from PubChem (CID 83173743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).