1-[2-[1-(2-sulfanylpropoxy)-3-[3-(2-sulfanylpropoxy)-2-[2-(2-sulfanylpropoxy)ethylsulfanyl]propyl]sulfanylpropan-2-yl]sulfanylethoxy]propane-2-thiol

C22H46O4S7 — CID 57177870

IUPAC1-[2-[1-(2-sulfanylpropoxy)-3-[3-(2-sulfanylpropoxy)-2-[2-(2-sulfanylpropoxy)ethylsulfanyl]propyl]sulfanylpropan-2-yl]sulfanylethoxy]propane-2-thiol
SMILESCC(S)COCCSC(COCC(C)S)CSCC(COCC(C)S)SCCOCC(C)S
InChIInChI=1S/C22H46O4S7/c1-17(27)9-23-5-7-32-21(13-25-11-19(3)29)15-31-16-22(14-26-12-20(4)30)33-8-6-24-10-18(2)28/h17-22,27-30H,5-16H2,1-4H3
InChIKeyOHRKJABHUIRCGU-UHFFFAOYSA-N
MW599.08 g/mol
LogP5.26
Rot. Bonds24

About 1-[2-[1-(2-sulfanylpropoxy)-3-[3-(2-sulfanylpropoxy)-2-[2-(2-sulfanylpropoxy)ethylsulfanyl]propyl]sulfanylpropan-2-yl]sulfanylethoxy]propane-2-thiol

1-[2-[1-(2-sulfanylpropoxy)-3-[3-(2-sulfanylpropoxy)-2-[2-(2-sulfanylpropoxy)ethylsulfanyl]propyl]sulfanylpropan-2-yl]sulfanylethoxy]propane-2-thiol (PubChem CID 57177870) has the molecular formula C22H46O4S7 and a molecular weight of 599.08 g/mol. Its IUPAC name is 1-[2-[1-(2-sulfanylpropoxy)-3-[3-(2-sulfanylpropoxy)-2-[2-(2-sulfanylpropoxy)ethylsulfanyl]propyl]sulfanylpropan-2-yl]sulfanylethoxy]propane-2-thiol.

Molecular Properties

Compound Name1-[2-[1-(2-sulfanylpropoxy)-3-[3-(2-sulfanylpropoxy)-2-[2-(2-sulfanylpropoxy)ethylsulfanyl]propyl]sulfanylpropan-2-yl]sulfanylethoxy]propane-2-thiol
PubChem CID57177870
Molecular FormulaC22H46O4S7
Molecular Weight599.08 g/mol
Exact Mass598.14
IUPAC Name1-[2-[1-(2-sulfanylpropoxy)-3-[3-(2-sulfanylpropoxy)-2-[2-(2-sulfanylpropoxy)ethylsulfanyl]propyl]sulfanylpropan-2-yl]sulfanylethoxy]propane-2-thiol
SMILESCC(S)COCCSC(COCC(C)S)CSCC(COCC(C)S)SCCOCC(C)S
InChIInChI=1S/C22H46O4S7/c1-17(27)9-23-5-7-32-21(13-25-11-19(3)29)15-31-16-22(14-26-12-20(4)30)33-8-6-24-10-18(2)28/h17-22,27-30H,5-16H2,1-4H3
InChIKeyOHRKJABHUIRCGU-UHFFFAOYSA-N
XLogP5.26
TPSA36.92 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500599.08
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2-sulfanylpropoxy)-3-[3-(2-sulfanylpropoxy)-2-[2-(2-sulfanylpropoxy)ethylsulfanyl]propyl]sulfanylpropan-2-yl]sulfanylethoxy]propane-2-thiol?
The IUPAC name of 1-[2-[1-(2-sulfanylpropoxy)-3-[3-(2-sulfanylpropoxy)-2-[2-(2-sulfanylpropoxy)ethylsulfanyl]propyl]sulfanylpropan-2-yl]sulfanylethoxy]propane-2-thiol (CID 57177870) is 1-[2-[1-(2-sulfanylpropoxy)-3-[3-(2-sulfanylpropoxy)-2-[2-(2-sulfanylpropoxy)ethylsulfanyl]propyl]sulfanylpropan-2-yl]sulfanylethoxy]propane-2-thiol.
What is the SMILES notation for 1-[2-[1-(2-sulfanylpropoxy)-3-[3-(2-sulfanylpropoxy)-2-[2-(2-sulfanylpropoxy)ethylsulfanyl]propyl]sulfanylpropan-2-yl]sulfanylethoxy]propane-2-thiol?
The canonical SMILES for 1-[2-[1-(2-sulfanylpropoxy)-3-[3-(2-sulfanylpropoxy)-2-[2-(2-sulfanylpropoxy)ethylsulfanyl]propyl]sulfanylpropan-2-yl]sulfanylethoxy]propane-2-thiol is CC(S)COCCSC(COCC(C)S)CSCC(COCC(C)S)SCCOCC(C)S.
What is the InChIKey of 1-[2-[1-(2-sulfanylpropoxy)-3-[3-(2-sulfanylpropoxy)-2-[2-(2-sulfanylpropoxy)ethylsulfanyl]propyl]sulfanylpropan-2-yl]sulfanylethoxy]propane-2-thiol?
The InChIKey is OHRKJABHUIRCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O4S7/c1-17(27)9-23-5-7-32-21(13-25-11-19(3)29)15-31-16-22(14-26-12-20(4)30)33-8-6-24-10-18(2)28/h17-22,27-30H,5-16H2,1-4H3.
What are the key properties of 1-[2-[1-(2-sulfanylpropoxy)-3-[3-(2-sulfanylpropoxy)-2-[2-(2-sulfanylpropoxy)ethylsulfanyl]propyl]sulfanylpropan-2-yl]sulfanylethoxy]propane-2-thiol?
1-[2-[1-(2-sulfanylpropoxy)-3-[3-(2-sulfanylpropoxy)-2-[2-(2-sulfanylpropoxy)ethylsulfanyl]propyl]sulfanylpropan-2-yl]sulfanylethoxy]propane-2-thiol has a molecular weight of 599.08 g/mol, XLogP of 5.26, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2-sulfanylpropoxy)-3-[3-(2-sulfanylpropoxy)-2-[2-(2-sulfanylpropoxy)ethylsulfanyl]propyl]sulfanylpropan-2-yl]sulfanylethoxy]propane-2-thiol is sourced from PubChem (CID 57177870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).