1-(2-prop-2-enoxyethylsulfanyl)-2,3-bis[2-(2-prop-2-enoxyethylsulfanyl)ethylsulfanyl]propane

C22H40O3S5 — CID 59110862

IUPAC1-(2-prop-2-enoxyethylsulfanyl)-2,3-bis[2-(2-prop-2-enoxyethylsulfanyl)ethylsulfanyl]propane
SMILESC=CCOCCSCCSCC(CSCCOCC=C)SCCSCCOCC=C
InChIInChI=1S/C22H40O3S5/c1-4-7-23-10-13-26-16-17-29-21-22(20-28-15-12-25-9-6-3)30-19-18-27-14-11-24-8-5-2/h4-6,22H,1-3,7-21H2
InChIKeyCYAGCBXCRDCSFJ-UHFFFAOYSA-N
MW512.89 g/mol
LogP5.63
Rot. Bonds26

About 1-(2-prop-2-enoxyethylsulfanyl)-2,3-bis[2-(2-prop-2-enoxyethylsulfanyl)ethylsulfanyl]propane

1-(2-prop-2-enoxyethylsulfanyl)-2,3-bis[2-(2-prop-2-enoxyethylsulfanyl)ethylsulfanyl]propane (PubChem CID 59110862) has the molecular formula C22H40O3S5 and a molecular weight of 512.89 g/mol. Its IUPAC name is 1-(2-prop-2-enoxyethylsulfanyl)-2,3-bis[2-(2-prop-2-enoxyethylsulfanyl)ethylsulfanyl]propane.

Molecular Properties

Compound Name1-(2-prop-2-enoxyethylsulfanyl)-2,3-bis[2-(2-prop-2-enoxyethylsulfanyl)ethylsulfanyl]propane
PubChem CID59110862
Molecular FormulaC22H40O3S5
Molecular Weight512.89 g/mol
Exact Mass512.16
IUPAC Name1-(2-prop-2-enoxyethylsulfanyl)-2,3-bis[2-(2-prop-2-enoxyethylsulfanyl)ethylsulfanyl]propane
SMILESC=CCOCCSCCSCC(CSCCOCC=C)SCCSCCOCC=C
InChIInChI=1S/C22H40O3S5/c1-4-7-23-10-13-26-16-17-29-21-22(20-28-15-12-25-9-6-3)30-19-18-27-14-11-24-8-5-2/h4-6,22H,1-3,7-21H2
InChIKeyCYAGCBXCRDCSFJ-UHFFFAOYSA-N
XLogP5.63
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.89
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-Propenyl 2,3-bis-(methylthio)propyl ether
CID 524110
2-Prop-2-enoxy-1-(2-prop-2-enoxypropylsulfanyl)propane;bis(rutherfordium)
CID 59663984
O-prop-2-enyl 3-prop-2-enylsulfanylpropanethioate
CID 88788853
bis(prop-2-enyl 2-methylprop-2-enedithioate);bis(O-prop-2-enyl 2-methylprop-2-enethioate);prop-2-enyl prop-2-enedithioate;O-prop-2-enyl prop-2-enethioate
CID 160952372
1-(2-Butylthioethoxy)prop-2-ene
CID 3345907
Bis(2-prop-2-enoxyethyl)-prop-2-enylsulfanium
CID 18513381

Frequently Asked Questions

What is the IUPAC name of 1-(2-prop-2-enoxyethylsulfanyl)-2,3-bis[2-(2-prop-2-enoxyethylsulfanyl)ethylsulfanyl]propane?
The IUPAC name of 1-(2-prop-2-enoxyethylsulfanyl)-2,3-bis[2-(2-prop-2-enoxyethylsulfanyl)ethylsulfanyl]propane (CID 59110862) is 1-(2-prop-2-enoxyethylsulfanyl)-2,3-bis[2-(2-prop-2-enoxyethylsulfanyl)ethylsulfanyl]propane.
What is the SMILES notation for 1-(2-prop-2-enoxyethylsulfanyl)-2,3-bis[2-(2-prop-2-enoxyethylsulfanyl)ethylsulfanyl]propane?
The canonical SMILES for 1-(2-prop-2-enoxyethylsulfanyl)-2,3-bis[2-(2-prop-2-enoxyethylsulfanyl)ethylsulfanyl]propane is C=CCOCCSCCSCC(CSCCOCC=C)SCCSCCOCC=C.
What is the InChIKey of 1-(2-prop-2-enoxyethylsulfanyl)-2,3-bis[2-(2-prop-2-enoxyethylsulfanyl)ethylsulfanyl]propane?
The InChIKey is CYAGCBXCRDCSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3S5/c1-4-7-23-10-13-26-16-17-29-21-22(20-28-15-12-25-9-6-3)30-19-18-27-14-11-24-8-5-2/h4-6,22H,1-3,7-21H2.
What are the key properties of 1-(2-prop-2-enoxyethylsulfanyl)-2,3-bis[2-(2-prop-2-enoxyethylsulfanyl)ethylsulfanyl]propane?
1-(2-prop-2-enoxyethylsulfanyl)-2,3-bis[2-(2-prop-2-enoxyethylsulfanyl)ethylsulfanyl]propane has a molecular weight of 512.89 g/mol, XLogP of 5.63, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-prop-2-enoxyethylsulfanyl)-2,3-bis[2-(2-prop-2-enoxyethylsulfanyl)ethylsulfanyl]propane is sourced from PubChem (CID 59110862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).