4-(morpholin-2-ylmethylsulfanyl)benzonitrile

C12H14N2OS — CID 123849693

IUPAC4-(morpholin-2-ylmethylsulfanyl)benzonitrile
SMILESN#Cc1ccc(SCC2CNCCO2)cc1
InChIInChI=1S/C12H14N2OS/c13-7-10-1-3-12(4-2-10)16-9-11-8-14-5-6-15-11/h1-4,11,14H,5-6,8-9H2
InChIKeyPPDJRNFSEWAZLV-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.64
Rot. Bonds3

About 4-(morpholin-2-ylmethylsulfanyl)benzonitrile

4-(morpholin-2-ylmethylsulfanyl)benzonitrile (PubChem CID 123849693) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 4-(morpholin-2-ylmethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name4-(morpholin-2-ylmethylsulfanyl)benzonitrile
PubChem CID123849693
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name4-(morpholin-2-ylmethylsulfanyl)benzonitrile
SMILESN#Cc1ccc(SCC2CNCCO2)cc1
InChIInChI=1S/C12H14N2OS/c13-7-10-1-3-12(4-2-10)16-9-11-8-14-5-6-15-11/h1-4,11,14H,5-6,8-9H2
InChIKeyPPDJRNFSEWAZLV-UHFFFAOYSA-N
XLogP1.64
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanylmethyl)morpholine
CID 117034371
2-chloro-4-(morpholin-2-ylmethylsulfanyl)aniline
CID 79149301
2-(morpholin-2-ylmethoxy)benzonitrile
CID 64534469
2-[(2,5-difluorophenyl)sulfanylmethyl]morpholine
CID 64535080
2-(morpholin-2-ylmethoxy)pyridine-4-carbonitrile
CID 114469059
2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)morpholine
CID 64533467
4-[2-cyclopentyl-3-(morpholin-2-ylmethyl)phenyl]benzonitrile
CID 171773543
2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]morpholine
CID 64534066
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
CID 64533262
4-cyano-2-methyl-N-(morpholin-2-ylmethyl)benzenesulfonamide
CID 106999010
4-pyrrolidin-3-ylsulfanylbenzonitrile
CID 146510294
5-fluoro-2-(morpholin-2-ylmethylamino)benzonitrile
CID 115324146

Frequently Asked Questions

What is the IUPAC name of 4-(morpholin-2-ylmethylsulfanyl)benzonitrile?
The IUPAC name of 4-(morpholin-2-ylmethylsulfanyl)benzonitrile (CID 123849693) is 4-(morpholin-2-ylmethylsulfanyl)benzonitrile.
What is the SMILES notation for 4-(morpholin-2-ylmethylsulfanyl)benzonitrile?
The canonical SMILES for 4-(morpholin-2-ylmethylsulfanyl)benzonitrile is N#Cc1ccc(SCC2CNCCO2)cc1.
What is the InChIKey of 4-(morpholin-2-ylmethylsulfanyl)benzonitrile?
The InChIKey is PPDJRNFSEWAZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c13-7-10-1-3-12(4-2-10)16-9-11-8-14-5-6-15-11/h1-4,11,14H,5-6,8-9H2.
What are the key properties of 4-(morpholin-2-ylmethylsulfanyl)benzonitrile?
4-(morpholin-2-ylmethylsulfanyl)benzonitrile has a molecular weight of 234.32 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(morpholin-2-ylmethylsulfanyl)benzonitrile is sourced from PubChem (CID 123849693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).