bis(ethylsulfanyl)carbamothioyl 2-methylidenepentanoate

C11H19NO2S3 — CID 87718442

IUPACbis(ethylsulfanyl)carbamothioyl 2-methylidenepentanoate
SMILESC=C(CCC)C(=O)OC(=S)N(SCC)SCC
InChIInChI=1S/C11H19NO2S3/c1-5-8-9(4)10(13)14-11(15)12(16-6-2)17-7-3/h4-8H2,1-3H3
InChIKeyCZWWSHPFMBTNNI-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.81
Rot. Bonds7

About bis(ethylsulfanyl)carbamothioyl 2-methylidenepentanoate

bis(ethylsulfanyl)carbamothioyl 2-methylidenepentanoate (PubChem CID 87718442) has the molecular formula C11H19NO2S3 and a molecular weight of 293.48 g/mol. Its IUPAC name is bis(ethylsulfanyl)carbamothioyl 2-methylidenepentanoate.

Molecular Properties

Compound Namebis(ethylsulfanyl)carbamothioyl 2-methylidenepentanoate
PubChem CID87718442
Molecular FormulaC11H19NO2S3
Molecular Weight293.48 g/mol
Exact Mass293.06
IUPAC Namebis(ethylsulfanyl)carbamothioyl 2-methylidenepentanoate
SMILESC=C(CCC)C(=O)OC(=S)N(SCC)SCC
InChIInChI=1S/C11H19NO2S3/c1-5-8-9(4)10(13)14-11(15)12(16-6-2)17-7-3/h4-8H2,1-3H3
InChIKeyCZWWSHPFMBTNNI-UHFFFAOYSA-N
XLogP3.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

dimethylamino 2-methylidenepentanoate
CID 19885812
4-methylideneheptan-3-one
CID 13485259
6-[bis(ethylsulfanyl)amino]-2-methylidene-6-sulfanylidenehexanoic acid
CID 87275232
butanoyl 2-methylidenebutanoate
CID 170553268
2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875
N,N-bis(ethylsulfanyl)-2-methylprop-2-enamide
CID 20554156
carboxy 2-methylidenehexanoate
CID 170167153
4,5-dimethylideneoctane
CID 13294231
bis(ethylsulfanyl)carbamothioic S-acid
CID 20529645
nonyl 2-methylidenepentanoate
CID 90751965
[dimethyl(trimethylsilyloxy)silyl] 2-methylidenepentanoate
CID 87217103
2-methylidenepentanoic acid;hydrate
CID 88770361

Frequently Asked Questions

What is the IUPAC name of bis(ethylsulfanyl)carbamothioyl 2-methylidenepentanoate?
The IUPAC name of bis(ethylsulfanyl)carbamothioyl 2-methylidenepentanoate (CID 87718442) is bis(ethylsulfanyl)carbamothioyl 2-methylidenepentanoate.
What is the SMILES notation for bis(ethylsulfanyl)carbamothioyl 2-methylidenepentanoate?
The canonical SMILES for bis(ethylsulfanyl)carbamothioyl 2-methylidenepentanoate is C=C(CCC)C(=O)OC(=S)N(SCC)SCC.
What is the InChIKey of bis(ethylsulfanyl)carbamothioyl 2-methylidenepentanoate?
The InChIKey is CZWWSHPFMBTNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S3/c1-5-8-9(4)10(13)14-11(15)12(16-6-2)17-7-3/h4-8H2,1-3H3.
What are the key properties of bis(ethylsulfanyl)carbamothioyl 2-methylidenepentanoate?
bis(ethylsulfanyl)carbamothioyl 2-methylidenepentanoate has a molecular weight of 293.48 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethylsulfanyl)carbamothioyl 2-methylidenepentanoate is sourced from PubChem (CID 87718442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).