S-(2-cyanoethyl) 4-methylbenzenecarbothioate

C11H11NOS — CID 146534454

IUPACS-(2-cyanoethyl) 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)SCCC#N)cc1
InChIInChI=1S/C11H11NOS/c1-9-3-5-10(6-4-9)11(13)14-8-2-7-12/h3-6H,2,8H2,1H3
InChIKeyLVAOZJMCQMMKDM-UHFFFAOYSA-N
MW205.28 g/mol
LogP2.78
Rot. Bonds3

About S-(2-cyanoethyl) 4-methylbenzenecarbothioate

S-(2-cyanoethyl) 4-methylbenzenecarbothioate (PubChem CID 146534454) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is S-(2-cyanoethyl) 4-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-(2-cyanoethyl) 4-methylbenzenecarbothioate
PubChem CID146534454
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC NameS-(2-cyanoethyl) 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)SCCC#N)cc1
InChIInChI=1S/C11H11NOS/c1-9-3-5-10(6-4-9)11(13)14-8-2-7-12/h3-6H,2,8H2,1H3
InChIKeyLVAOZJMCQMMKDM-UHFFFAOYSA-N
XLogP2.78
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-cyanoethyl) 4-methylbenzenecarbothioate?
The IUPAC name of S-(2-cyanoethyl) 4-methylbenzenecarbothioate (CID 146534454) is S-(2-cyanoethyl) 4-methylbenzenecarbothioate.
What is the SMILES notation for S-(2-cyanoethyl) 4-methylbenzenecarbothioate?
The canonical SMILES for S-(2-cyanoethyl) 4-methylbenzenecarbothioate is Cc1ccc(C(=O)SCCC#N)cc1.
What is the InChIKey of S-(2-cyanoethyl) 4-methylbenzenecarbothioate?
The InChIKey is LVAOZJMCQMMKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS/c1-9-3-5-10(6-4-9)11(13)14-8-2-7-12/h3-6H,2,8H2,1H3.
What are the key properties of S-(2-cyanoethyl) 4-methylbenzenecarbothioate?
S-(2-cyanoethyl) 4-methylbenzenecarbothioate has a molecular weight of 205.28 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-cyanoethyl) 4-methylbenzenecarbothioate is sourced from PubChem (CID 146534454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).