1,3-bis(ethylsulfanyl)-2,2-bis[ethylsulfanyl(hydroxy)methyl]propane-1,3-diol

C13H28O4S4 — CID 88731056

IUPAC1,3-bis(ethylsulfanyl)-2,2-bis[ethylsulfanyl(hydroxy)methyl]propane-1,3-diol
SMILESCCSC(O)C(C(O)SCC)(C(O)SCC)C(O)SCC
InChIInChI=1S/C13H28O4S4/c1-5-18-9(14)13(10(15)19-6-2,11(16)20-7-3)12(17)21-8-4/h9-12,14-17H,5-8H2,1-4H3
InChIKeyHMLZUECIZANWDN-UHFFFAOYSA-N
MW376.63 g/mol
LogP2.26
Rot. Bonds12

About 1,3-bis(ethylsulfanyl)-2,2-bis[ethylsulfanyl(hydroxy)methyl]propane-1,3-diol

1,3-bis(ethylsulfanyl)-2,2-bis[ethylsulfanyl(hydroxy)methyl]propane-1,3-diol (PubChem CID 88731056) has the molecular formula C13H28O4S4 and a molecular weight of 376.63 g/mol. Its IUPAC name is 1,3-bis(ethylsulfanyl)-2,2-bis[ethylsulfanyl(hydroxy)methyl]propane-1,3-diol.

Molecular Properties

Compound Name1,3-bis(ethylsulfanyl)-2,2-bis[ethylsulfanyl(hydroxy)methyl]propane-1,3-diol
PubChem CID88731056
Molecular FormulaC13H28O4S4
Molecular Weight376.63 g/mol
Exact Mass376.09
IUPAC Name1,3-bis(ethylsulfanyl)-2,2-bis[ethylsulfanyl(hydroxy)methyl]propane-1,3-diol
SMILESCCSC(O)C(C(O)SCC)(C(O)SCC)C(O)SCC
InChIInChI=1S/C13H28O4S4/c1-5-18-9(14)13(10(15)19-6-2,11(16)20-7-3)12(17)21-8-4/h9-12,14-17H,5-8H2,1-4H3
InChIKeyHMLZUECIZANWDN-UHFFFAOYSA-N
XLogP2.26
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.63
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(ethylsulfanyl)-2,2-bis[ethylsulfanyl(hydroxy)methyl]propane-1,3-diol?
The IUPAC name of 1,3-bis(ethylsulfanyl)-2,2-bis[ethylsulfanyl(hydroxy)methyl]propane-1,3-diol (CID 88731056) is 1,3-bis(ethylsulfanyl)-2,2-bis[ethylsulfanyl(hydroxy)methyl]propane-1,3-diol.
What is the SMILES notation for 1,3-bis(ethylsulfanyl)-2,2-bis[ethylsulfanyl(hydroxy)methyl]propane-1,3-diol?
The canonical SMILES for 1,3-bis(ethylsulfanyl)-2,2-bis[ethylsulfanyl(hydroxy)methyl]propane-1,3-diol is CCSC(O)C(C(O)SCC)(C(O)SCC)C(O)SCC.
What is the InChIKey of 1,3-bis(ethylsulfanyl)-2,2-bis[ethylsulfanyl(hydroxy)methyl]propane-1,3-diol?
The InChIKey is HMLZUECIZANWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O4S4/c1-5-18-9(14)13(10(15)19-6-2,11(16)20-7-3)12(17)21-8-4/h9-12,14-17H,5-8H2,1-4H3.
What are the key properties of 1,3-bis(ethylsulfanyl)-2,2-bis[ethylsulfanyl(hydroxy)methyl]propane-1,3-diol?
1,3-bis(ethylsulfanyl)-2,2-bis[ethylsulfanyl(hydroxy)methyl]propane-1,3-diol has a molecular weight of 376.63 g/mol, XLogP of 2.26, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(ethylsulfanyl)-2,2-bis[ethylsulfanyl(hydroxy)methyl]propane-1,3-diol is sourced from PubChem (CID 88731056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).