1,1,1-triethoxy-3-(4,4,4-triethoxybutan-2-yltetrasulfanyl)butane

C20H42O6S4 — CID 157468391

IUPAC1,1,1-triethoxy-3-(4,4,4-triethoxybutan-2-yltetrasulfanyl)butane
SMILESCCOC(CC(C)SSSSC(C)CC(OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C20H42O6S4/c1-9-21-19(22-10-2,23-11-3)15-17(7)27-29-30-28-18(8)16-20(24-12-4,25-13-5)26-14-6/h17-18H,9-16H2,1-8H3
InChIKeyBUSVRAYYRBSWOI-UHFFFAOYSA-N
MW506.82 g/mol
LogP6.75
Rot. Bonds21

About 1,1,1-triethoxy-3-(4,4,4-triethoxybutan-2-yltetrasulfanyl)butane

1,1,1-triethoxy-3-(4,4,4-triethoxybutan-2-yltetrasulfanyl)butane (PubChem CID 157468391) has the molecular formula C20H42O6S4 and a molecular weight of 506.82 g/mol. Its IUPAC name is 1,1,1-triethoxy-3-(4,4,4-triethoxybutan-2-yltetrasulfanyl)butane.

Molecular Properties

Compound Name1,1,1-triethoxy-3-(4,4,4-triethoxybutan-2-yltetrasulfanyl)butane
PubChem CID157468391
Molecular FormulaC20H42O6S4
Molecular Weight506.82 g/mol
Exact Mass506.19
IUPAC Name1,1,1-triethoxy-3-(4,4,4-triethoxybutan-2-yltetrasulfanyl)butane
SMILESCCOC(CC(C)SSSSC(C)CC(OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C20H42O6S4/c1-9-21-19(22-10-2,23-11-3)15-17(7)27-29-30-28-18(8)16-20(24-12-4,25-13-5)26-14-6/h17-18H,9-16H2,1-8H3
InChIKeyBUSVRAYYRBSWOI-UHFFFAOYSA-N
XLogP6.75
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(butan-2-ylhexasulfanyl)butane
CID 102352533
4,4,4-triethoxybutane-1,2-diol
CID 88660203
1,1,1-triethoxy-3-(3,3,3-triethoxypropylsulfanyl)propane
CID 172628738
2,2,2-triethoxyethyl-λ2-stannane
CID 173432159
3,3-diethoxy-2,4-dimethylpentane
CID 11788732
2-ethoxy-2,6-dimethyl-4-(2-methylpropyl)heptane
CID 123832462
1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane
CID 150368887
1,1,1-triethoxy-2-(trifluoromethylsulfanyl)ethane
CID 12841108
2-chloro-1,1,1-triethoxypropane
CID 152680412
(2S)-2-bromo-1,1,1-triethoxypropane
CID 6932530
1,1,1-triethoxypropan-2-ol
CID 87156976
ethane;2-ethoxy-2,3-dimethylbutane
CID 169190788

Frequently Asked Questions

What is the IUPAC name of 1,1,1-triethoxy-3-(4,4,4-triethoxybutan-2-yltetrasulfanyl)butane?
The IUPAC name of 1,1,1-triethoxy-3-(4,4,4-triethoxybutan-2-yltetrasulfanyl)butane (CID 157468391) is 1,1,1-triethoxy-3-(4,4,4-triethoxybutan-2-yltetrasulfanyl)butane.
What is the SMILES notation for 1,1,1-triethoxy-3-(4,4,4-triethoxybutan-2-yltetrasulfanyl)butane?
The canonical SMILES for 1,1,1-triethoxy-3-(4,4,4-triethoxybutan-2-yltetrasulfanyl)butane is CCOC(CC(C)SSSSC(C)CC(OCC)(OCC)OCC)(OCC)OCC.
What is the InChIKey of 1,1,1-triethoxy-3-(4,4,4-triethoxybutan-2-yltetrasulfanyl)butane?
The InChIKey is BUSVRAYYRBSWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O6S4/c1-9-21-19(22-10-2,23-11-3)15-17(7)27-29-30-28-18(8)16-20(24-12-4,25-13-5)26-14-6/h17-18H,9-16H2,1-8H3.
What are the key properties of 1,1,1-triethoxy-3-(4,4,4-triethoxybutan-2-yltetrasulfanyl)butane?
1,1,1-triethoxy-3-(4,4,4-triethoxybutan-2-yltetrasulfanyl)butane has a molecular weight of 506.82 g/mol, XLogP of 6.75, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-triethoxy-3-(4,4,4-triethoxybutan-2-yltetrasulfanyl)butane is sourced from PubChem (CID 157468391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).