2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate

C9H15NO2S — CID 82531441

IUPAC2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate
SMILESCC(C)COC(=O)CSCCC#N
InChIInChI=1S/C9H15NO2S/c1-8(2)6-12-9(11)7-13-5-3-4-10/h8H,3,5-7H2,1-2H3
InChIKeyPOHQPSSAIQBOCG-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.83
Rot. Bonds6

About 2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate

2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate (PubChem CID 82531441) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate.

Molecular Properties

Compound Name2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate
PubChem CID82531441
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate
SMILESCC(C)COC(=O)CSCCC#N
InChIInChI=1S/C9H15NO2S/c1-8(2)6-12-9(11)7-13-5-3-4-10/h8H,3,5-7H2,1-2H3
InChIKeyPOHQPSSAIQBOCG-UHFFFAOYSA-N
XLogP1.83
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2-(3,3,3-trifluoropropylsulfanyl)acetate
CID 123308877
1-O-(2-cyanoethyl) 4-O-(2-methylpropyl) butanedioate
CID 88616819
2-methoxyethyl 2-(3-cyanopropylsulfanyl)acetate
CID 82531279
2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate
CID 123992101
2-ethoxyethyl 2-(3-cyanopropylsulfanyl)acetate
CID 82531306
N-butan-2-yl-2-(2-cyanoethylsulfanyl)acetamide
CID 82531471
2-(2-tetradec-11-ynylsulfanylacetyl)oxypropyl 2-tetradec-11-ynylsulfanylacetate
CID 87918324
ethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate
CID 43618381
cyanomethyl 2-methylpropyl carbonate
CID 155712779
2-methylpropyl 2-cyanopropanoate
CID 53424522
2-(2-cyanoethylsulfanyl)-N-(2-methoxyethyl)acetamide
CID 82181436
1-(2-cyanoethylsulfanyl)propan-2-ylcarbamic acid
CID 130237273

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate?
The IUPAC name of 2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate (CID 82531441) is 2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate.
What is the SMILES notation for 2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate?
The canonical SMILES for 2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate is CC(C)COC(=O)CSCCC#N.
What is the InChIKey of 2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate?
The InChIKey is POHQPSSAIQBOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-8(2)6-12-9(11)7-13-5-3-4-10/h8H,3,5-7H2,1-2H3.
What are the key properties of 2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate?
2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate has a molecular weight of 201.29 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate is sourced from PubChem (CID 82531441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).