azane;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;methyl 3-sulfanylpropanoate

C13H25NO6S — CID 170851956

IUPACazane;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;methyl 3-sulfanylpropanoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.COC(=O)CCS.N
InChIInChI=1S/C5H8O2.C4H8O2S.C4H6O2.H3N/c1-4(2)5(6)7-3;1-6-4(5)2-3-7;1-3(2)4(5)6;/h1H2,2-3H3;7H,2-3H2,1H3;1H2,2H3,(H,5,6);1H3
InChIKeyUOSRXYCVMKKRBN-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.02
Rot. Bonds4

About azane;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;methyl 3-sulfanylpropanoate

azane;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;methyl 3-sulfanylpropanoate (PubChem CID 170851956) has the molecular formula C13H25NO6S and a molecular weight of 323.41 g/mol. Its IUPAC name is azane;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;methyl 3-sulfanylpropanoate.

Molecular Properties

Compound Nameazane;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;methyl 3-sulfanylpropanoate
PubChem CID170851956
Molecular FormulaC13H25NO6S
Molecular Weight323.41 g/mol
Exact Mass323.14
IUPAC Nameazane;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;methyl 3-sulfanylpropanoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.COC(=O)CCS.N
InChIInChI=1S/C5H8O2.C4H8O2S.C4H6O2.H3N/c1-4(2)5(6)7-3;1-6-4(5)2-3-7;1-3(2)4(5)6;/h1H2,2-3H3;7H,2-3H2,1H3;1H2,2H3,(H,5,6);1H3
InChIKeyUOSRXYCVMKKRBN-UHFFFAOYSA-N
XLogP2.02
TPSA124.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride
CID 172746567
azane;ethane;bis(methyl 2-methylprop-2-enoate)
CID 173203662
2,2-dimethylbutane;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 175215744
carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate
CID 87195360
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
methyl 2-methylprop-2-enoate;polane
CID 173074189
methyl 2-methylprop-2-enoate;phosphane
CID 158704529
azane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;2-methylprop-2-enoic acid
CID 173410542
2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 159558073
2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate
CID 18995564

Frequently Asked Questions

What is the IUPAC name of azane;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;methyl 3-sulfanylpropanoate?
The IUPAC name of azane;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;methyl 3-sulfanylpropanoate (CID 170851956) is azane;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;methyl 3-sulfanylpropanoate.
What is the SMILES notation for azane;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;methyl 3-sulfanylpropanoate?
The canonical SMILES for azane;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;methyl 3-sulfanylpropanoate is C=C(C)C(=O)O.C=C(C)C(=O)OC.COC(=O)CCS.N.
What is the InChIKey of azane;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;methyl 3-sulfanylpropanoate?
The InChIKey is UOSRXYCVMKKRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H8O2S.C4H6O2.H3N/c1-4(2)5(6)7-3;1-6-4(5)2-3-7;1-3(2)4(5)6;/h1H2,2-3H3;7H,2-3H2,1H3;1H2,2H3,(H,5,6);1H3.
What are the key properties of azane;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;methyl 3-sulfanylpropanoate?
azane;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;methyl 3-sulfanylpropanoate has a molecular weight of 323.41 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;methyl 3-sulfanylpropanoate is sourced from PubChem (CID 170851956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).