butane;bis(carbamothioic S-acid);ethyl 2-oxoacetate

C10H22N2O5S2 — CID 173131860

IUPACbutane;bis(carbamothioic S-acid);ethyl 2-oxoacetate
SMILESCCCC.CCOC(=O)C=O.NC(=O)S.NC(=O)S
InChIInChI=1S/C4H6O3.C4H10.2CH3NOS/c1-2-7-4(6)3-5;1-3-4-2;2*2-1(3)4/h3H,2H2,1H3;3-4H2,1-2H3;2*(H3,2,3,4)
InChIKeyNERXLWCZEBSSJA-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.54
Rot. Bonds3

About butane;bis(carbamothioic S-acid);ethyl 2-oxoacetate

butane;bis(carbamothioic S-acid);ethyl 2-oxoacetate (PubChem CID 173131860) has the molecular formula C10H22N2O5S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is butane;bis(carbamothioic S-acid);ethyl 2-oxoacetate.

Molecular Properties

Compound Namebutane;bis(carbamothioic S-acid);ethyl 2-oxoacetate
PubChem CID173131860
Molecular FormulaC10H22N2O5S2
Molecular Weight314.43 g/mol
Exact Mass314.10
IUPAC Namebutane;bis(carbamothioic S-acid);ethyl 2-oxoacetate
SMILESCCCC.CCOC(=O)C=O.NC(=O)S.NC(=O)S
InChIInChI=1S/C4H6O3.C4H10.2CH3NOS/c1-2-7-4(6)3-5;1-3-4-2;2*2-1(3)4/h3H,2H2,1H3;3-4H2,1-2H3;2*(H3,2,3,4)
InChIKeyNERXLWCZEBSSJA-UHFFFAOYSA-N
XLogP1.54
TPSA129.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 174594654
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diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
alumane;ethyl 3-oxopropanoate
CID 173333802
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
octyl 2-oxoacetate
CID 19834511
ethyl (E)-3-aminohex-2-enoate
CID 10986503
octadecyl 2-oxoacetate
CID 18914774
tetradecyl 2-oxoacetate
CID 23031051

Frequently Asked Questions

What is the IUPAC name of butane;bis(carbamothioic S-acid);ethyl 2-oxoacetate?
The IUPAC name of butane;bis(carbamothioic S-acid);ethyl 2-oxoacetate (CID 173131860) is butane;bis(carbamothioic S-acid);ethyl 2-oxoacetate.
What is the SMILES notation for butane;bis(carbamothioic S-acid);ethyl 2-oxoacetate?
The canonical SMILES for butane;bis(carbamothioic S-acid);ethyl 2-oxoacetate is CCCC.CCOC(=O)C=O.NC(=O)S.NC(=O)S.
What is the InChIKey of butane;bis(carbamothioic S-acid);ethyl 2-oxoacetate?
The InChIKey is NERXLWCZEBSSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C4H10.2CH3NOS/c1-2-7-4(6)3-5;1-3-4-2;2*2-1(3)4/h3H,2H2,1H3;3-4H2,1-2H3;2*(H3,2,3,4).
What are the key properties of butane;bis(carbamothioic S-acid);ethyl 2-oxoacetate?
butane;bis(carbamothioic S-acid);ethyl 2-oxoacetate has a molecular weight of 314.43 g/mol, XLogP of 1.54, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;bis(carbamothioic S-acid);ethyl 2-oxoacetate is sourced from PubChem (CID 173131860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).