1,1,2-triethoxy-1-[3-[3-(1,1,2-triethoxypropylsulfanyl)propylsulfanyl]propylsulfanyl]propane

C24H50O6S3 — CID 175321026

IUPAC1,1,2-triethoxy-1-[3-[3-(1,1,2-triethoxypropylsulfanyl)propylsulfanyl]propylsulfanyl]propane
SMILESCCOC(C)C(OCC)(OCC)SCCCSCCCSC(OCC)(OCC)C(C)OCC
InChIInChI=1S/C24H50O6S3/c1-9-25-21(7)23(27-11-3,28-12-4)32-19-15-17-31-18-16-20-33-24(29-13-5,30-14-6)22(8)26-10-2/h21-22H,9-20H2,1-8H3
InChIKeyBZAHTXWIJLEGSP-UHFFFAOYSA-N
MW530.86 g/mol
LogP6.27
Rot. Bonds24

About 1,1,2-triethoxy-1-[3-[3-(1,1,2-triethoxypropylsulfanyl)propylsulfanyl]propylsulfanyl]propane

1,1,2-triethoxy-1-[3-[3-(1,1,2-triethoxypropylsulfanyl)propylsulfanyl]propylsulfanyl]propane (PubChem CID 175321026) has the molecular formula C24H50O6S3 and a molecular weight of 530.86 g/mol. Its IUPAC name is 1,1,2-triethoxy-1-[3-[3-(1,1,2-triethoxypropylsulfanyl)propylsulfanyl]propylsulfanyl]propane.

Molecular Properties

Compound Name1,1,2-triethoxy-1-[3-[3-(1,1,2-triethoxypropylsulfanyl)propylsulfanyl]propylsulfanyl]propane
PubChem CID175321026
Molecular FormulaC24H50O6S3
Molecular Weight530.86 g/mol
Exact Mass530.28
IUPAC Name1,1,2-triethoxy-1-[3-[3-(1,1,2-triethoxypropylsulfanyl)propylsulfanyl]propylsulfanyl]propane
SMILESCCOC(C)C(OCC)(OCC)SCCCSCCCSC(OCC)(OCC)C(C)OCC
InChIInChI=1S/C24H50O6S3/c1-9-25-21(7)23(27-11-3,28-12-4)32-19-15-17-31-18-16-20-33-24(29-13-5,30-14-6)22(8)26-10-2/h21-22H,9-20H2,1-8H3
InChIKeyBZAHTXWIJLEGSP-UHFFFAOYSA-N
XLogP6.27
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.86
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-triethoxy-1-[3-[3-(1,1,2-triethoxypropylsulfanyl)propylsulfanyl]propylsulfanyl]propane?
The IUPAC name of 1,1,2-triethoxy-1-[3-[3-(1,1,2-triethoxypropylsulfanyl)propylsulfanyl]propylsulfanyl]propane (CID 175321026) is 1,1,2-triethoxy-1-[3-[3-(1,1,2-triethoxypropylsulfanyl)propylsulfanyl]propylsulfanyl]propane.
What is the SMILES notation for 1,1,2-triethoxy-1-[3-[3-(1,1,2-triethoxypropylsulfanyl)propylsulfanyl]propylsulfanyl]propane?
The canonical SMILES for 1,1,2-triethoxy-1-[3-[3-(1,1,2-triethoxypropylsulfanyl)propylsulfanyl]propylsulfanyl]propane is CCOC(C)C(OCC)(OCC)SCCCSCCCSC(OCC)(OCC)C(C)OCC.
What is the InChIKey of 1,1,2-triethoxy-1-[3-[3-(1,1,2-triethoxypropylsulfanyl)propylsulfanyl]propylsulfanyl]propane?
The InChIKey is BZAHTXWIJLEGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O6S3/c1-9-25-21(7)23(27-11-3,28-12-4)32-19-15-17-31-18-16-20-33-24(29-13-5,30-14-6)22(8)26-10-2/h21-22H,9-20H2,1-8H3.
What are the key properties of 1,1,2-triethoxy-1-[3-[3-(1,1,2-triethoxypropylsulfanyl)propylsulfanyl]propylsulfanyl]propane?
1,1,2-triethoxy-1-[3-[3-(1,1,2-triethoxypropylsulfanyl)propylsulfanyl]propylsulfanyl]propane has a molecular weight of 530.86 g/mol, XLogP of 6.27, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-triethoxy-1-[3-[3-(1,1,2-triethoxypropylsulfanyl)propylsulfanyl]propylsulfanyl]propane is sourced from PubChem (CID 175321026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).