4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propoxy]benzonitrile

C14H14N2OS2 — CID 43290042

IUPAC4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propoxy]benzonitrile
SMILESCc1csc(SCCCOc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H14N2OS2/c1-11-10-19-14(16-11)18-8-2-7-17-13-5-3-12(9-15)4-6-13/h3-6,10H,2,7-8H2,1H3
InChIKeyOXPZIXYKTRJTAY-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.88
Rot. Bonds6

About 4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propoxy]benzonitrile

4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propoxy]benzonitrile (PubChem CID 43290042) has the molecular formula C14H14N2OS2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propoxy]benzonitrile
PubChem CID43290042
Molecular FormulaC14H14N2OS2
Molecular Weight290.41 g/mol
Exact Mass290.05
IUPAC Name4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propoxy]benzonitrile
SMILESCc1csc(SCCCOc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H14N2OS2/c1-11-10-19-14(16-11)18-8-2-7-17-13-5-3-12(9-15)4-6-13/h3-6,10H,2,7-8H2,1H3
InChIKeyOXPZIXYKTRJTAY-UHFFFAOYSA-N
XLogP3.88
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile
CID 43290043
2-[4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]phenyl]acetic acid
CID 63097712
3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 114483968
4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile
CID 43290018
O-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]hydroxylamine
CID 131223188
2-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,3-thiazole
CID 47096462
4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile
CID 104588387
4-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzonitrile
CID 43289942
3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62305653
4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile
CID 82178368
2-[3-(4-cyanophenoxy)propylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 112830284
1-(4-ethoxyphenoxy)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-ol
CID 75858434

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propoxy]benzonitrile (CID 43290042) is 4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propoxy]benzonitrile is Cc1csc(SCCCOc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propoxy]benzonitrile?
The InChIKey is OXPZIXYKTRJTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS2/c1-11-10-19-14(16-11)18-8-2-7-17-13-5-3-12(9-15)4-6-13/h3-6,10H,2,7-8H2,1H3.
What are the key properties of 4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propoxy]benzonitrile?
4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propoxy]benzonitrile has a molecular weight of 290.41 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propoxy]benzonitrile is sourced from PubChem (CID 43290042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).