butyl 2-(cyanomethylsulfanyl)acetate

C8H13NO2S — CID 82531846

IUPACbutyl 2-(cyanomethylsulfanyl)acetate
SMILESCCCCOC(=O)CSCC#N
InChIInChI=1S/C8H13NO2S/c1-2-3-5-11-8(10)7-12-6-4-9/h2-3,5-7H2,1H3
InChIKeyPMKRBIBNAKOGME-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.59
Rot. Bonds6

About butyl 2-(cyanomethylsulfanyl)acetate

butyl 2-(cyanomethylsulfanyl)acetate (PubChem CID 82531846) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is butyl 2-(cyanomethylsulfanyl)acetate.

Molecular Properties

Compound Namebutyl 2-(cyanomethylsulfanyl)acetate
PubChem CID82531846
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Namebutyl 2-(cyanomethylsulfanyl)acetate
SMILESCCCCOC(=O)CSCC#N
InChIInChI=1S/C8H13NO2S/c1-2-3-5-11-8(10)7-12-6-4-9/h2-3,5-7H2,1H3
InChIKeyPMKRBIBNAKOGME-UHFFFAOYSA-N
XLogP1.59
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.59
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

tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate
CID 134207809
butyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride
CID 118981989
butyl 2-(2-oxoethylsulfanyl)acetate
CID 90706718
butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
CID 115646715
butyl 2-(3,3-difluoropropylsulfanyl)acetate
CID 123472024
2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid
CID 142736285
tetradecyl 2-[bis(2-cyanoethyl)carbamothioylsulfanyl]acetate
CID 4228684
dibutyl hex-3-ynedioate
CID 87458228
2-methoxyethyl 2-(3-cyanopropylsulfanyl)acetate
CID 82531279
butyl 2-(2-cyanoacetyl)oxypropanoate
CID 23325215
(3-butoxy-3-oxopropyl) 2-cyanoprop-2-enoate
CID 141327306
6-bromohexyl 2-tetradecylsulfanylacetate
CID 177036222

Frequently Asked Questions

What is the IUPAC name of butyl 2-(cyanomethylsulfanyl)acetate?
The IUPAC name of butyl 2-(cyanomethylsulfanyl)acetate (CID 82531846) is butyl 2-(cyanomethylsulfanyl)acetate.
What is the SMILES notation for butyl 2-(cyanomethylsulfanyl)acetate?
The canonical SMILES for butyl 2-(cyanomethylsulfanyl)acetate is CCCCOC(=O)CSCC#N.
What is the InChIKey of butyl 2-(cyanomethylsulfanyl)acetate?
The InChIKey is PMKRBIBNAKOGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-2-3-5-11-8(10)7-12-6-4-9/h2-3,5-7H2,1H3.
What are the key properties of butyl 2-(cyanomethylsulfanyl)acetate?
butyl 2-(cyanomethylsulfanyl)acetate has a molecular weight of 187.26 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(cyanomethylsulfanyl)acetate is sourced from PubChem (CID 82531846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).