1-[2-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propoxy]propane-2-thiol

C18H38O4S5 — CID 57047680

IUPAC1-[2-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propoxy]propane-2-thiol
SMILESCC(S)COCC(COCC(C)S)SC(COCC(C)S)COCC(C)S
InChIInChI=1S/C18H38O4S5/c1-13(23)5-19-9-17(10-20-6-14(2)24)27-18(11-21-7-15(3)25)12-22-8-16(4)26/h13-18,23-26H,5-12H2,1-4H3
InChIKeyXFCAFRNTGBZZFA-UHFFFAOYSA-N
MW478.83 g/mol
LogP3.80
Rot. Bonds18

About 1-[2-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propoxy]propane-2-thiol

1-[2-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propoxy]propane-2-thiol (PubChem CID 57047680) has the molecular formula C18H38O4S5 and a molecular weight of 478.83 g/mol. Its IUPAC name is 1-[2-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propoxy]propane-2-thiol.

Molecular Properties

Compound Name1-[2-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propoxy]propane-2-thiol
PubChem CID57047680
Molecular FormulaC18H38O4S5
Molecular Weight478.83 g/mol
Exact Mass478.14
IUPAC Name1-[2-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propoxy]propane-2-thiol
SMILESCC(S)COCC(COCC(C)S)SC(COCC(C)S)COCC(C)S
InChIInChI=1S/C18H38O4S5/c1-13(23)5-19-9-17(10-20-6-14(2)24)27-18(11-21-7-15(3)25)12-22-8-16(4)26/h13-18,23-26H,5-12H2,1-4H3
InChIKeyXFCAFRNTGBZZFA-UHFFFAOYSA-N
XLogP3.80
TPSA36.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.83
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propoxy]propane-2-thiol?
The IUPAC name of 1-[2-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propoxy]propane-2-thiol (CID 57047680) is 1-[2-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propoxy]propane-2-thiol.
What is the SMILES notation for 1-[2-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propoxy]propane-2-thiol?
The canonical SMILES for 1-[2-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propoxy]propane-2-thiol is CC(S)COCC(COCC(C)S)SC(COCC(C)S)COCC(C)S.
What is the InChIKey of 1-[2-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propoxy]propane-2-thiol?
The InChIKey is XFCAFRNTGBZZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O4S5/c1-13(23)5-19-9-17(10-20-6-14(2)24)27-18(11-21-7-15(3)25)12-22-8-16(4)26/h13-18,23-26H,5-12H2,1-4H3.
What are the key properties of 1-[2-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propoxy]propane-2-thiol?
1-[2-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propoxy]propane-2-thiol has a molecular weight of 478.83 g/mol, XLogP of 3.80, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1,3-bis(2-sulfanylpropoxy)propan-2-ylsulfanyl]-3-(2-sulfanylpropoxy)propoxy]propane-2-thiol is sourced from PubChem (CID 57047680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).