2-(3,4-dimethylphenyl)sulfanylcycloheptane-1-carbonitrile

C16H21NS — CID 43293143

IUPAC2-(3,4-dimethylphenyl)sulfanylcycloheptane-1-carbonitrile
SMILESCc1ccc(SC2CCCCCC2C#N)cc1C
InChIInChI=1S/C16H21NS/c1-12-8-9-15(10-13(12)2)18-16-7-5-3-4-6-14(16)11-17/h8-10,14,16H,3-7H2,1-2H3
InChIKeyDCSFDZZZKVTYSY-UHFFFAOYSA-N
MW259.42 g/mol
LogP4.87
Rot. Bonds2

About 2-(3,4-dimethylphenyl)sulfanylcycloheptane-1-carbonitrile

2-(3,4-dimethylphenyl)sulfanylcycloheptane-1-carbonitrile (PubChem CID 43293143) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfanylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfanylcycloheptane-1-carbonitrile
PubChem CID43293143
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC Name2-(3,4-dimethylphenyl)sulfanylcycloheptane-1-carbonitrile
SMILESCc1ccc(SC2CCCCCC2C#N)cc1C
InChIInChI=1S/C16H21NS/c1-12-8-9-15(10-13(12)2)18-16-7-5-3-4-6-14(16)11-17/h8-10,14,16H,3-7H2,1-2H3
InChIKeyDCSFDZZZKVTYSY-UHFFFAOYSA-N
XLogP4.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfanylcycloheptane-1-carbonitrile?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfanylcycloheptane-1-carbonitrile (CID 43293143) is 2-(3,4-dimethylphenyl)sulfanylcycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfanylcycloheptane-1-carbonitrile?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfanylcycloheptane-1-carbonitrile is Cc1ccc(SC2CCCCCC2C#N)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfanylcycloheptane-1-carbonitrile?
The InChIKey is DCSFDZZZKVTYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS/c1-12-8-9-15(10-13(12)2)18-16-7-5-3-4-6-14(16)11-17/h8-10,14,16H,3-7H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)sulfanylcycloheptane-1-carbonitrile?
2-(3,4-dimethylphenyl)sulfanylcycloheptane-1-carbonitrile has a molecular weight of 259.42 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfanylcycloheptane-1-carbonitrile is sourced from PubChem (CID 43293143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).