4-chloro-2-(methylsulfanylmethoxy)benzonitrile

C9H8ClNOS — CID 130678052

IUPAC4-chloro-2-(methylsulfanylmethoxy)benzonitrile
SMILESCSCOc1cc(Cl)ccc1C#N
InChIInChI=1S/C9H8ClNOS/c1-13-6-12-9-4-8(10)3-2-7(9)5-11/h2-4H,6H2,1H3
InChIKeyHROBKMSVWWSEKG-UHFFFAOYSA-N
MW213.69 g/mol
LogP2.91
Rot. Bonds3

About 4-chloro-2-(methylsulfanylmethoxy)benzonitrile

4-chloro-2-(methylsulfanylmethoxy)benzonitrile (PubChem CID 130678052) has the molecular formula C9H8ClNOS and a molecular weight of 213.69 g/mol. Its IUPAC name is 4-chloro-2-(methylsulfanylmethoxy)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(methylsulfanylmethoxy)benzonitrile
PubChem CID130678052
Molecular FormulaC9H8ClNOS
Molecular Weight213.69 g/mol
Exact Mass213.00
IUPAC Name4-chloro-2-(methylsulfanylmethoxy)benzonitrile
SMILESCSCOc1cc(Cl)ccc1C#N
InChIInChI=1S/C9H8ClNOS/c1-13-6-12-9-4-8(10)3-2-7(9)5-11/h2-4H,6H2,1H3
InChIKeyHROBKMSVWWSEKG-UHFFFAOYSA-N
XLogP2.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-chloro-2-pentoxybenzonitrile
CID 63094612
2-[(E)-but-2-enoxy]-4-chlorobenzonitrile
CID 63093930
4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile
CID 114322735
4-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
CID 10774786
4-chloro-2-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 114322743
4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
CID 114323757
4-chloro-2-[(4-cyanophenyl)methoxy]benzonitrile
CID 80708494
4-chloro-2-[(4-propan-2-ylphenyl)methoxy]benzonitrile
CID 114322730
4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile
CID 80708974
4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile
CID 80708576

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(methylsulfanylmethoxy)benzonitrile?
The IUPAC name of 4-chloro-2-(methylsulfanylmethoxy)benzonitrile (CID 130678052) is 4-chloro-2-(methylsulfanylmethoxy)benzonitrile.
What is the SMILES notation for 4-chloro-2-(methylsulfanylmethoxy)benzonitrile?
The canonical SMILES for 4-chloro-2-(methylsulfanylmethoxy)benzonitrile is CSCOc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-(methylsulfanylmethoxy)benzonitrile?
The InChIKey is HROBKMSVWWSEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNOS/c1-13-6-12-9-4-8(10)3-2-7(9)5-11/h2-4H,6H2,1H3.
What are the key properties of 4-chloro-2-(methylsulfanylmethoxy)benzonitrile?
4-chloro-2-(methylsulfanylmethoxy)benzonitrile has a molecular weight of 213.69 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(methylsulfanylmethoxy)benzonitrile is sourced from PubChem (CID 130678052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).