methyl 4-(2-amino-2-sulfanylideneethyl)sulfanylbutanoate

C7H13NO2S2 — CID 82182340

IUPACmethyl 4-(2-amino-2-sulfanylideneethyl)sulfanylbutanoate
SMILESCOC(=O)CCCSCC(N)=S
InChIInChI=1S/C7H13NO2S2/c1-10-7(9)3-2-4-12-5-6(8)11/h2-5H2,1H3,(H2,8,11)
InChIKeyJELAMFQRMXWBSE-UHFFFAOYSA-N
MW207.32 g/mol
LogP0.96
Rot. Bonds6

About methyl 4-(2-amino-2-sulfanylideneethyl)sulfanylbutanoate

methyl 4-(2-amino-2-sulfanylideneethyl)sulfanylbutanoate (PubChem CID 82182340) has the molecular formula C7H13NO2S2 and a molecular weight of 207.32 g/mol. Its IUPAC name is methyl 4-(2-amino-2-sulfanylideneethyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-2-sulfanylideneethyl)sulfanylbutanoate
PubChem CID82182340
Molecular FormulaC7H13NO2S2
Molecular Weight207.32 g/mol
Exact Mass207.04
IUPAC Namemethyl 4-(2-amino-2-sulfanylideneethyl)sulfanylbutanoate
SMILESCOC(=O)CCCSCC(N)=S
InChIInChI=1S/C7H13NO2S2/c1-10-7(9)3-2-4-12-5-6(8)11/h2-5H2,1H3,(H2,8,11)
InChIKeyJELAMFQRMXWBSE-UHFFFAOYSA-N
XLogP0.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl 4-(3-hydroxypropylsulfanyl)butanoate
CID 64981507
3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid
CID 43377714
methyl 11-(2-aminoethylsulfanyl)undecanoate
CID 102429675
methyl 2-(5-oxohexylsulfanyl)acetate
CID 43793928
methyl 6-butylsulfanylhexanoate
CID 158863946
methyl 13-butylsulfanyltridecanoate
CID 91736181
methyl 2-(9-bromononylsulfanyl)acetate
CID 118535145
3-(4-methoxy-4-oxobutyl)sulfanyl-2-methylpropanoic acid
CID 64916290
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-2-sulfanylideneethyl)sulfanylbutanoate?
The IUPAC name of methyl 4-(2-amino-2-sulfanylideneethyl)sulfanylbutanoate (CID 82182340) is methyl 4-(2-amino-2-sulfanylideneethyl)sulfanylbutanoate.
What is the SMILES notation for methyl 4-(2-amino-2-sulfanylideneethyl)sulfanylbutanoate?
The canonical SMILES for methyl 4-(2-amino-2-sulfanylideneethyl)sulfanylbutanoate is COC(=O)CCCSCC(N)=S.
What is the InChIKey of methyl 4-(2-amino-2-sulfanylideneethyl)sulfanylbutanoate?
The InChIKey is JELAMFQRMXWBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S2/c1-10-7(9)3-2-4-12-5-6(8)11/h2-5H2,1H3,(H2,8,11).
What are the key properties of methyl 4-(2-amino-2-sulfanylideneethyl)sulfanylbutanoate?
methyl 4-(2-amino-2-sulfanylideneethyl)sulfanylbutanoate has a molecular weight of 207.32 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-2-sulfanylideneethyl)sulfanylbutanoate is sourced from PubChem (CID 82182340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).