methyl 2-[(1-methoxy-1-oxobutan-2-yl)disulfanyl]butanoate

C10H18O4S2 — CID 23335941

IUPACmethyl 2-[(1-methoxy-1-oxobutan-2-yl)disulfanyl]butanoate
SMILESCCC(SSC(CC)C(=O)OC)C(=O)OC
InChIInChI=1S/C10H18O4S2/c1-5-7(9(11)13-3)15-16-8(6-2)10(12)14-4/h7-8H,5-6H2,1-4H3
InChIKeyXFPWUTWMSSGLDE-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.27
Rot. Bonds7

About methyl 2-[(1-methoxy-1-oxobutan-2-yl)disulfanyl]butanoate

methyl 2-[(1-methoxy-1-oxobutan-2-yl)disulfanyl]butanoate (PubChem CID 23335941) has the molecular formula C10H18O4S2 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl 2-[(1-methoxy-1-oxobutan-2-yl)disulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(1-methoxy-1-oxobutan-2-yl)disulfanyl]butanoate
PubChem CID23335941
Molecular FormulaC10H18O4S2
Molecular Weight266.38 g/mol
Exact Mass266.06
IUPAC Namemethyl 2-[(1-methoxy-1-oxobutan-2-yl)disulfanyl]butanoate
SMILESCCC(SSC(CC)C(=O)OC)C(=O)OC
InChIInChI=1S/C10H18O4S2/c1-5-7(9(11)13-3)15-16-8(6-2)10(12)14-4/h7-8H,5-6H2,1-4H3
InChIKeyXFPWUTWMSSGLDE-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dibutyl 2,2'-dithiodiacetate
CID 90308
Dimethyl 3,3'-dithiobispropionate
CID 84913
4,4'-Dithiodibutanoate
CID 7014867
Propanoic acid, 3,3'-dithiobis-, 1,1'-diethyl ester
CID 74161
Propanoic acid, 3,3'-trithiobis-, 1,1'-dimethyl ester
CID 88657
Dimethyl 4,4'-thiobisbutyrate
CID 6452199
1,4-Bis(3-mercaptobutyryloxy) butane
CID 57469275
8-Oxa-3,5-dithia-4-stannaundecan-1-ol, 4,4-dimethyl-9-oxo-, 1-propanoate
CID 9576330
Dibutyl 3,3'-dithiobispropionate
CID 86149409
Bis-(2-isovaleryloxy-ethyl)-disulfide
CID 129658216
Thiobutyl butanoate
CID 129720536
Tin, dibutylbis(methyl 3-(mercapto-kappaS)propanoato-kappaO)-
CID 73555717

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methoxy-1-oxobutan-2-yl)disulfanyl]butanoate?
The IUPAC name of methyl 2-[(1-methoxy-1-oxobutan-2-yl)disulfanyl]butanoate (CID 23335941) is methyl 2-[(1-methoxy-1-oxobutan-2-yl)disulfanyl]butanoate.
What is the SMILES notation for methyl 2-[(1-methoxy-1-oxobutan-2-yl)disulfanyl]butanoate?
The canonical SMILES for methyl 2-[(1-methoxy-1-oxobutan-2-yl)disulfanyl]butanoate is CCC(SSC(CC)C(=O)OC)C(=O)OC.
What is the InChIKey of methyl 2-[(1-methoxy-1-oxobutan-2-yl)disulfanyl]butanoate?
The InChIKey is XFPWUTWMSSGLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S2/c1-5-7(9(11)13-3)15-16-8(6-2)10(12)14-4/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 2-[(1-methoxy-1-oxobutan-2-yl)disulfanyl]butanoate?
methyl 2-[(1-methoxy-1-oxobutan-2-yl)disulfanyl]butanoate has a molecular weight of 266.38 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-methoxy-1-oxobutan-2-yl)disulfanyl]butanoate is sourced from PubChem (CID 23335941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).