O-(2-cyano-4-methoxyphenyl) ethylsulfanylmethanethioate

C11H11NO2S2 — CID 121006249

IUPACO-(2-cyano-4-methoxyphenyl) ethylsulfanylmethanethioate
SMILESCCSC(=S)Oc1ccc(OC)cc1C#N
InChIInChI=1S/C11H11NO2S2/c1-3-16-11(15)14-10-5-4-9(13-2)6-8(10)7-12/h4-6H,3H2,1-2H3
InChIKeyVUAADNSCJWZHKN-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.98
Rot. Bonds3

About O-(2-cyano-4-methoxyphenyl) ethylsulfanylmethanethioate

O-(2-cyano-4-methoxyphenyl) ethylsulfanylmethanethioate (PubChem CID 121006249) has the molecular formula C11H11NO2S2 and a molecular weight of 253.35 g/mol. Its IUPAC name is O-(2-cyano-4-methoxyphenyl) ethylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(2-cyano-4-methoxyphenyl) ethylsulfanylmethanethioate
PubChem CID121006249
Molecular FormulaC11H11NO2S2
Molecular Weight253.35 g/mol
Exact Mass253.02
IUPAC NameO-(2-cyano-4-methoxyphenyl) ethylsulfanylmethanethioate
SMILESCCSC(=S)Oc1ccc(OC)cc1C#N
InChIInChI=1S/C11H11NO2S2/c1-3-16-11(15)14-10-5-4-9(13-2)6-8(10)7-12/h4-6H,3H2,1-2H3
InChIKeyVUAADNSCJWZHKN-UHFFFAOYSA-N
XLogP2.98
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 157150366
CID 157150366
2-ethynyl-5-methoxybenzonitrile
CID 166529929
5-methoxy-2-(2-oxopropoxy)benzonitrile
CID 2917169
2-(aminomethyl)-4-methoxybenzonitrile
CID 22464511
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile
CID 81302476
2-(2-amino-4-chlorophenoxy)-4-methoxybenzonitrile
CID 81302575
1-cyano-N-(2-cyano-5-methoxyphenyl)methanethioamide
CID 86278747
2-(4-ethylphenoxy)-4-methoxybenzonitrile
CID 81306042
2-methoxy-5-(4-methoxyphenyl)benzonitrile
CID 59113876
2-[(E)-but-2-enoxy]-4-methoxybenzonitrile
CID 81306477
5-methoxy-2-(2-methyl-1-oxopropan-2-yl)oxybenzonitrile
CID 54315342

Frequently Asked Questions

What is the IUPAC name of O-(2-cyano-4-methoxyphenyl) ethylsulfanylmethanethioate?
The IUPAC name of O-(2-cyano-4-methoxyphenyl) ethylsulfanylmethanethioate (CID 121006249) is O-(2-cyano-4-methoxyphenyl) ethylsulfanylmethanethioate.
What is the SMILES notation for O-(2-cyano-4-methoxyphenyl) ethylsulfanylmethanethioate?
The canonical SMILES for O-(2-cyano-4-methoxyphenyl) ethylsulfanylmethanethioate is CCSC(=S)Oc1ccc(OC)cc1C#N.
What is the InChIKey of O-(2-cyano-4-methoxyphenyl) ethylsulfanylmethanethioate?
The InChIKey is VUAADNSCJWZHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S2/c1-3-16-11(15)14-10-5-4-9(13-2)6-8(10)7-12/h4-6H,3H2,1-2H3.
What are the key properties of O-(2-cyano-4-methoxyphenyl) ethylsulfanylmethanethioate?
O-(2-cyano-4-methoxyphenyl) ethylsulfanylmethanethioate has a molecular weight of 253.35 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-cyano-4-methoxyphenyl) ethylsulfanylmethanethioate is sourced from PubChem (CID 121006249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).