ethane-1,2-diol;2-methyl-3-(2-methylprop-2-enoxy)prop-1-ene;bis(2-sulfanylacetic acid)

C14H28O7S2 — CID 174591214

About ethane-1,2-diol;2-methyl-3-(2-methylprop-2-enoxy)prop-1-ene;bis(2-sulfanylacetic acid)

ethane-1,2-diol;2-methyl-3-(2-methylprop-2-enoxy)prop-1-ene;bis(2-sulfanylacetic acid) (PubChem CID 174591214) has the molecular formula C14H28O7S2 and a molecular weight of 372.51 g/mol. Its IUPAC name is ethane-1,2-diol;2-methyl-3-(2-methylprop-2-enoxy)prop-1-ene;bis(2-sulfanylacetic acid).

Molecular Properties

• Compound Name: ethane-1,2-diol;2-methyl-3-(2-methylprop-2-enoxy)prop-1-ene;bis(2-sulfanylacetic acid)
• PubChem CID: 174591214
• Molecular Formula: C14H28O7S2
• Molecular Weight: 372.51 g/mol
• Exact Mass: 372.13
• IUPAC Name: ethane-1,2-diol;2-methyl-3-(2-methylprop-2-enoxy)prop-1-ene;bis(2-sulfanylacetic acid)
• SMILES: C=C(C)COCC(=C)C.O=C(O)CS.O=C(O)CS.OCCO
• InChI: InChI=1S/C8H14O.2C2H4O2S.C2H6O2/c1-7(2)5-9-6-8(3)4;2*3-2(4)1-5;3-1-2-4/h1,3,5-6H2,2,4H3;2*5H,1H2,(H,3,4);3-4H,1-2H2
• InChIKey: YKRDHYMBJAOQTK-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 124.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.51
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-methyl-3-(2-methylprop-2-enoxy)prop-1-ene;bis(2-sulfanylacetic acid)?

The IUPAC name of ethane-1,2-diol;2-methyl-3-(2-methylprop-2-enoxy)prop-1-ene;bis(2-sulfanylacetic acid) (CID 174591214) is ethane-1,2-diol;2-methyl-3-(2-methylprop-2-enoxy)prop-1-ene;bis(2-sulfanylacetic acid).

What is the SMILES notation for ethane-1,2-diol;2-methyl-3-(2-methylprop-2-enoxy)prop-1-ene;bis(2-sulfanylacetic acid)?

The canonical SMILES for ethane-1,2-diol;2-methyl-3-(2-methylprop-2-enoxy)prop-1-ene;bis(2-sulfanylacetic acid) is C=C(C)COCC(=C)C.O=C(O)CS.O=C(O)CS.OCCO.

What is the InChIKey of ethane-1,2-diol;2-methyl-3-(2-methylprop-2-enoxy)prop-1-ene;bis(2-sulfanylacetic acid)?

The InChIKey is YKRDHYMBJAOQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O.2C2H4O2S.C2H6O2/c1-7(2)5-9-6-8(3)4;2*3-2(4)1-5;3-1-2-4/h1,3,5-6H2,2,4H3;2*5H,1H2,(H,3,4);3-4H,1-2H2.

What are the key properties of ethane-1,2-diol;2-methyl-3-(2-methylprop-2-enoxy)prop-1-ene;bis(2-sulfanylacetic acid)?

ethane-1,2-diol;2-methyl-3-(2-methylprop-2-enoxy)prop-1-ene;bis(2-sulfanylacetic acid) has a molecular weight of 372.51 g/mol, XLogP of 1.13, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane-1,2-diol;2-methyl-3-(2-methylprop-2-enoxy)prop-1-ene;bis(2-sulfanylacetic acid) is sourced from PubChem (CID 174591214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).