4-(dimethylaminosulfanylmethoxy)-3,5-dimethylbenzonitrile

C12H16N2OS — CID 91583989

IUPAC4-(dimethylaminosulfanylmethoxy)-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OCSN(C)C
InChIInChI=1S/C12H16N2OS/c1-9-5-11(7-13)6-10(2)12(9)15-8-16-14(3)4/h5-6H,8H2,1-4H3
InChIKeyXGLSFVAEGWVSEL-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.72
Rot. Bonds4

About 4-(dimethylaminosulfanylmethoxy)-3,5-dimethylbenzonitrile

4-(dimethylaminosulfanylmethoxy)-3,5-dimethylbenzonitrile (PubChem CID 91583989) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-(dimethylaminosulfanylmethoxy)-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-(dimethylaminosulfanylmethoxy)-3,5-dimethylbenzonitrile
PubChem CID91583989
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name4-(dimethylaminosulfanylmethoxy)-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OCSN(C)C
InChIInChI=1S/C12H16N2OS/c1-9-5-11(7-13)6-10(2)12(9)15-8-16-14(3)4/h5-6H,8H2,1-4H3
InChIKeyXGLSFVAEGWVSEL-UHFFFAOYSA-N
XLogP2.72
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylaminosulfanylmethoxy)-3,5-dimethylbenzonitrile?
The IUPAC name of 4-(dimethylaminosulfanylmethoxy)-3,5-dimethylbenzonitrile (CID 91583989) is 4-(dimethylaminosulfanylmethoxy)-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-(dimethylaminosulfanylmethoxy)-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-(dimethylaminosulfanylmethoxy)-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1OCSN(C)C.
What is the InChIKey of 4-(dimethylaminosulfanylmethoxy)-3,5-dimethylbenzonitrile?
The InChIKey is XGLSFVAEGWVSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-9-5-11(7-13)6-10(2)12(9)15-8-16-14(3)4/h5-6H,8H2,1-4H3.
What are the key properties of 4-(dimethylaminosulfanylmethoxy)-3,5-dimethylbenzonitrile?
4-(dimethylaminosulfanylmethoxy)-3,5-dimethylbenzonitrile has a molecular weight of 236.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylaminosulfanylmethoxy)-3,5-dimethylbenzonitrile is sourced from PubChem (CID 91583989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).