1,3-bis(2-ethenoxyethylsulfanyl)-2-methylpropane

C12H22O2S2 — CID 101466810

IUPAC1,3-bis(2-ethenoxyethylsulfanyl)-2-methylpropane
SMILESC=COCCSCC(C)CSCCOC=C
InChIInChI=1S/C12H22O2S2/c1-4-13-6-8-15-10-12(3)11-16-9-7-14-5-2/h4-5,12H,1-2,6-11H2,3H3
InChIKeyANJNNAZISMFXBG-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.41
Rot. Bonds12

About 1,3-bis(2-ethenoxyethylsulfanyl)-2-methylpropane

1,3-bis(2-ethenoxyethylsulfanyl)-2-methylpropane (PubChem CID 101466810) has the molecular formula C12H22O2S2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 1,3-bis(2-ethenoxyethylsulfanyl)-2-methylpropane.

Molecular Properties

Compound Name1,3-bis(2-ethenoxyethylsulfanyl)-2-methylpropane
PubChem CID101466810
Molecular FormulaC12H22O2S2
Molecular Weight262.44 g/mol
Exact Mass262.11
IUPAC Name1,3-bis(2-ethenoxyethylsulfanyl)-2-methylpropane
SMILESC=COCCSCC(C)CSCCOC=C
InChIInChI=1S/C12H22O2S2/c1-4-13-6-8-15-10-12(3)11-16-9-7-14-5-2/h4-5,12H,1-2,6-11H2,3H3
InChIKeyANJNNAZISMFXBG-UHFFFAOYSA-N
XLogP3.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-ethenoxyethylsulfanyl)-2-methylpropane?
The IUPAC name of 1,3-bis(2-ethenoxyethylsulfanyl)-2-methylpropane (CID 101466810) is 1,3-bis(2-ethenoxyethylsulfanyl)-2-methylpropane.
What is the SMILES notation for 1,3-bis(2-ethenoxyethylsulfanyl)-2-methylpropane?
The canonical SMILES for 1,3-bis(2-ethenoxyethylsulfanyl)-2-methylpropane is C=COCCSCC(C)CSCCOC=C.
What is the InChIKey of 1,3-bis(2-ethenoxyethylsulfanyl)-2-methylpropane?
The InChIKey is ANJNNAZISMFXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S2/c1-4-13-6-8-15-10-12(3)11-16-9-7-14-5-2/h4-5,12H,1-2,6-11H2,3H3.
What are the key properties of 1,3-bis(2-ethenoxyethylsulfanyl)-2-methylpropane?
1,3-bis(2-ethenoxyethylsulfanyl)-2-methylpropane has a molecular weight of 262.44 g/mol, XLogP of 3.41, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-ethenoxyethylsulfanyl)-2-methylpropane is sourced from PubChem (CID 101466810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).