2-(5-chloro-4-methoxy-2-propan-2-ylphenyl)sulfanyl-3,3-bis(dimethylamino)propanenitrile

C17H26ClN3OS — CID 130436008

IUPAC2-(5-chloro-4-methoxy-2-propan-2-ylphenyl)sulfanyl-3,3-bis(dimethylamino)propanenitrile
SMILESCOc1cc(C(C)C)c(SC(C#N)C(N(C)C)N(C)C)cc1Cl
InChIInChI=1S/C17H26ClN3OS/c1-11(2)12-8-14(22-7)13(18)9-15(12)23-16(10-19)17(20(3)4)21(5)6/h8-9,11,16-17H,1-7H3
InChIKeyHGXUYMUGXJLFDF-UHFFFAOYSA-N
MW355.94 g/mol
LogP3.91
Rot. Bonds7

About 2-(5-chloro-4-methoxy-2-propan-2-ylphenyl)sulfanyl-3,3-bis(dimethylamino)propanenitrile

2-(5-chloro-4-methoxy-2-propan-2-ylphenyl)sulfanyl-3,3-bis(dimethylamino)propanenitrile (PubChem CID 130436008) has the molecular formula C17H26ClN3OS and a molecular weight of 355.94 g/mol. Its IUPAC name is 2-(5-chloro-4-methoxy-2-propan-2-ylphenyl)sulfanyl-3,3-bis(dimethylamino)propanenitrile.

Molecular Properties

Compound Name2-(5-chloro-4-methoxy-2-propan-2-ylphenyl)sulfanyl-3,3-bis(dimethylamino)propanenitrile
PubChem CID130436008
Molecular FormulaC17H26ClN3OS
Molecular Weight355.94 g/mol
Exact Mass355.15
IUPAC Name2-(5-chloro-4-methoxy-2-propan-2-ylphenyl)sulfanyl-3,3-bis(dimethylamino)propanenitrile
SMILESCOc1cc(C(C)C)c(SC(C#N)C(N(C)C)N(C)C)cc1Cl
InChIInChI=1S/C17H26ClN3OS/c1-11(2)12-8-14(22-7)13(18)9-15(12)23-16(10-19)17(20(3)4)21(5)6/h8-9,11,16-17H,1-7H3
InChIKeyHGXUYMUGXJLFDF-UHFFFAOYSA-N
XLogP3.91
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.94
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-4-methoxy-2-propan-2-ylphenyl)sulfanyl-3,3-bis(dimethylamino)propanenitrile?
The IUPAC name of 2-(5-chloro-4-methoxy-2-propan-2-ylphenyl)sulfanyl-3,3-bis(dimethylamino)propanenitrile (CID 130436008) is 2-(5-chloro-4-methoxy-2-propan-2-ylphenyl)sulfanyl-3,3-bis(dimethylamino)propanenitrile.
What is the SMILES notation for 2-(5-chloro-4-methoxy-2-propan-2-ylphenyl)sulfanyl-3,3-bis(dimethylamino)propanenitrile?
The canonical SMILES for 2-(5-chloro-4-methoxy-2-propan-2-ylphenyl)sulfanyl-3,3-bis(dimethylamino)propanenitrile is COc1cc(C(C)C)c(SC(C#N)C(N(C)C)N(C)C)cc1Cl.
What is the InChIKey of 2-(5-chloro-4-methoxy-2-propan-2-ylphenyl)sulfanyl-3,3-bis(dimethylamino)propanenitrile?
The InChIKey is HGXUYMUGXJLFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3OS/c1-11(2)12-8-14(22-7)13(18)9-15(12)23-16(10-19)17(20(3)4)21(5)6/h8-9,11,16-17H,1-7H3.
What are the key properties of 2-(5-chloro-4-methoxy-2-propan-2-ylphenyl)sulfanyl-3,3-bis(dimethylamino)propanenitrile?
2-(5-chloro-4-methoxy-2-propan-2-ylphenyl)sulfanyl-3,3-bis(dimethylamino)propanenitrile has a molecular weight of 355.94 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-4-methoxy-2-propan-2-ylphenyl)sulfanyl-3,3-bis(dimethylamino)propanenitrile is sourced from PubChem (CID 130436008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).